N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide

C64H72F6N16O6 — CID 123760326

IUPACN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
SMILESCC(C)C(=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(NCC(C)C(=CC(=O)Nc5ccc(CC(=O)N6CCN(c7cc(-c8cnc(N)nc8)nc(N8CCOCC8)c7)CC6)cc5)C(F)(F)F)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C64H72F6N16O6/c1-41(2)51(63(65,66)67)34-57(87)77-47-8-4-43(5-9-47)28-59(89)86-18-14-82(15-19-86)50-31-54(80-56(33-50)84-22-26-92-27-23-84)46-39-75-62(76-40-46)74-36-42(3)52(64(68,69)70)35-58(88)78-48-10-6-44(7-11-48)29-60(90)85-16-12-81(13-17-85)49-30-53(45-37-72-61(71)73-38-45)79-55(32-49)83-20-24-91-25-21-83/h4-11,30-35,37-42H,12-29,36H2,1-3H3,(H,77,87)(H,78,88)(H2,71,72,73)(H,74,75,76)
InChIKeyFYCRLUJPFAQOFC-UHFFFAOYSA-N
MW1275.37 g/mol
LogP7.69
Rot. Bonds19

About N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide (PubChem CID 123760326) has the molecular formula C64H72F6N16O6 and a molecular weight of 1275.37 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
PubChem CID123760326
Molecular FormulaC64H72F6N16O6
Molecular Weight1275.37 g/mol
Exact Mass1274.57
IUPAC NameN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
SMILESCC(C)C(=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(NCC(C)C(=CC(=O)Nc5ccc(CC(=O)N6CCN(c7cc(-c8cnc(N)nc8)nc(N8CCOCC8)c7)CC6)cc5)C(F)(F)F)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C64H72F6N16O6/c1-41(2)51(63(65,66)67)34-57(87)77-47-8-4-43(5-9-47)28-59(89)86-18-14-82(15-19-86)50-31-54(80-56(33-50)84-22-26-92-27-23-84)46-39-75-62(76-40-46)74-36-42(3)52(64(68,69)70)35-58(88)78-48-10-6-44(7-11-48)29-60(90)85-16-12-81(13-17-85)49-30-53(45-37-72-61(71)73-38-45)79-55(32-49)83-20-24-91-25-21-83/h4-11,30-35,37-42H,12-29,36H2,1-3H3,(H,77,87)(H,78,88)(H2,71,72,73)(H,74,75,76)
InChIKeyFYCRLUJPFAQOFC-UHFFFAOYSA-N
XLogP7.69
TPSA245.63 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.37
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide with MolForge

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
N-methyl-4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 137641431
N-(2-aminophenyl)-4-((4-(6-morpholinopyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570806
1-(4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599206
1-{4-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599855
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanamide
CID 72545566
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanamide
CID 72545567
1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 126752691
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 127029265
[4-[[4-[6-Amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 132597756

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide?
The IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide (CID 123760326) is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide.
What is the SMILES notation for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide?
The canonical SMILES for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide is CC(C)C(=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(NCC(C)C(=CC(=O)Nc5ccc(CC(=O)N6CCN(c7cc(-c8cnc(N)nc8)nc(N8CCOCC8)c7)CC6)cc5)C(F)(F)F)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide?
The InChIKey is FYCRLUJPFAQOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72F6N16O6/c1-41(2)51(63(65,66)67)34-57(87)77-47-8-4-43(5-9-47)28-59(89)86-18-14-82(15-19-86)50-31-54(80-56(33-50)84-22-26-92-27-23-84)46-39-75-62(76-40-46)74-36-42(3)52(64(68,69)70)35-58(88)78-48-10-6-44(7-11-48)29-60(90)85-16-12-81(13-17-85)49-30-53(45-37-72-61(71)73-38-45)79-55(32-49)83-20-24-91-25-21-83/h4-11,30-35,37-42H,12-29,36H2,1-3H3,(H,77,87)(H,78,88)(H2,71,72,73)(H,74,75,76).
What are the key properties of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide?
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide has a molecular weight of 1275.37 g/mol, XLogP of 7.69, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide is sourced from PubChem (CID 123760326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).