N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H26ClFN6O — CID 10277532

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3[nH]c(-c4ccc(CNCCN5CCOCC5)cc4)cc23)cc1Cl
InChIInChI=1S/C25H26ClFN6O/c26-21-13-19(5-6-22(21)27)31-24-20-14-23(32-25(20)30-16-29-24)18-3-1-17(2-4-18)15-28-7-8-33-9-11-34-12-10-33/h1-6,13-14,16,28H,7-12,15H2,(H2,29,30,31,32)
InChIKeyPPUFDICGNSVHNB-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.58
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10277532) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10277532
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3[nH]c(-c4ccc(CNCCN5CCOCC5)cc4)cc23)cc1Cl
InChIInChI=1S/C25H26ClFN6O/c26-21-13-19(5-6-22(21)27)31-24-20-14-23(32-25(20)30-16-29-24)18-3-1-17(2-4-18)15-28-7-8-33-9-11-34-12-10-33/h1-6,13-14,16,28H,7-12,15H2,(H2,29,30,31,32)
InChIKeyPPUFDICGNSVHNB-UHFFFAOYSA-N
XLogP4.58
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
Prosetin
CID 154677753
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
4-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706586
4-(4-Chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine
CID 24993162
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 661700
8-fluoro-N-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 1945930
3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
CID 155289352
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162650080
(3-Chloro-phenyl)-(9H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9882602
(3-Chloro-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9948215

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 10277532) is N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3[nH]c(-c4ccc(CNCCN5CCOCC5)cc4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PPUFDICGNSVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c26-21-13-19(5-6-22(21)27)31-24-20-14-23(32-25(20)30-16-29-24)18-3-1-17(2-4-18)15-28-7-8-33-9-11-34-12-10-33/h1-6,13-14,16,28H,7-12,15H2,(H2,29,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 480.98 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10277532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).