7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H25F2N9O — CID 156826189

IUPAC7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ncn3C)c2cncnc21
InChIInChI=1S/C25H25F2N9O/c1-13-14(5-29-24(32-13)36-9-17-18(10-36)25(17,26)27)7-35-8-16(15-6-28-11-30-22(15)35)23(37)33-19-3-4-20-21(19)31-12-34(20)2/h5-6,8,11-12,17-19H,3-4,7,9-10H2,1-2H3,(H,33,37)/t17?,18?,19-/m1/s1
InChIKeyLXLLEYMOJNVORS-CTWPCTMYSA-N
MW505.53 g/mol
LogP2.43
Rot. Bonds5

About 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 156826189) has the molecular formula C25H25F2N9O and a molecular weight of 505.53 g/mol. Its IUPAC name is 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID156826189
Molecular FormulaC25H25F2N9O
Molecular Weight505.53 g/mol
Exact Mass505.22
IUPAC Name7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ncn3C)c2cncnc21
InChIInChI=1S/C25H25F2N9O/c1-13-14(5-29-24(32-13)36-9-17-18(10-36)25(17,26)27)7-35-8-16(15-6-28-11-30-22(15)35)23(37)33-19-3-4-20-21(19)31-12-34(20)2/h5-6,8,11-12,17-19H,3-4,7,9-10H2,1-2H3,(H,33,37)/t17?,18?,19-/m1/s1
InChIKeyLXLLEYMOJNVORS-CTWPCTMYSA-N
XLogP2.43
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 156826189) is 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ncn3C)c2cncnc21.
What is the InChIKey of 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is LXLLEYMOJNVORS-CTWPCTMYSA-N. The full InChI is InChI=1S/C25H25F2N9O/c1-13-14(5-29-24(32-13)36-9-17-18(10-36)25(17,26)27)7-35-8-16(15-6-28-11-30-22(15)35)23(37)33-19-3-4-20-21(19)31-12-34(20)2/h5-6,8,11-12,17-19H,3-4,7,9-10H2,1-2H3,(H,33,37)/t17?,18?,19-/m1/s1.
What are the key properties of 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 156826189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).