(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

C27H29F2N9O4 — CID 139269318

IUPAC(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C27H29F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18,21-22H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?,21?,22?/m0/s1
InChIKeyZLBBZZNEGJZKBY-ZABSQKMRSA-N
MW581.58 g/mol
LogP1.48
Rot. Bonds8

About (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269318) has the molecular formula C27H29F2N9O4 and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269318
Molecular FormulaC27H29F2N9O4
Molecular Weight581.58 g/mol
Exact Mass581.23
IUPAC Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C27H29F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18,21-22H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?,21?,22?/m0/s1
InChIKeyZLBBZZNEGJZKBY-ZABSQKMRSA-N
XLogP1.48
TPSA144.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide with MolForge

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Related Compounds

US9433622, Dmx-102
CID 78321928
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 139269511
(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654590
(3R)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654591
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671060
US9433622, Dmx-18
CID 78323834
US9433622, Dmx-23
CID 78324129
US9433622, Dmx-31
CID 78324738
3-Oxo-3-{4-[2-pyrrolidin-1-yl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-propionitrile
CID 86342447
1-{4-[6-(4-Trifluoromethyl-pyridin-2-ylamino)-2-(3-trifluoromethyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 86342481
1-{4-[2-((R)-2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685219

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269318) is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is ZLBBZZNEGJZKBY-ZABSQKMRSA-N. The full InChI is InChI=1S/C27H29F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18,21-22H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?,21?,22?/m0/s1.
What are the key properties of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 581.58 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).