N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine

C28H34FN9O — CID 155282066

IUPACN-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine
SMILESCOc1nc(-c2nc(Nc3ccc(CN4CCN5CCCC5C4)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C28H34FN9O/c1-17(2)38-18(3)32-26-23(38)12-22(33-27(26)39-4)25-21(29)14-31-28(35-25)34-24-8-7-19(13-30-24)15-36-10-11-37-9-5-6-20(37)16-36/h7-8,12-14,17,20H,5-6,9-11,15-16H2,1-4H3,(H,30,31,34,35)
InChIKeyMBOYWBODUKYNCM-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.34
Rot. Bonds7

About N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine

N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 155282066) has the molecular formula C28H34FN9O and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine
PubChem CID155282066
Molecular FormulaC28H34FN9O
Molecular Weight531.64 g/mol
Exact Mass531.29
IUPAC NameN-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine
SMILESCOc1nc(-c2nc(Nc3ccc(CN4CCN5CCCC5C4)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C28H34FN9O/c1-17(2)38-18(3)32-26-23(38)12-22(33-27(26)39-4)25-21(29)14-31-28(35-25)34-24-8-7-19(13-30-24)15-36-10-11-37-9-5-6-20(37)16-36/h7-8,12-14,17,20H,5-6,9-11,15-16H2,1-4H3,(H,30,31,34,35)
InChIKeyMBOYWBODUKYNCM-UHFFFAOYSA-N
XLogP4.34
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 145006854
(4R)-4-(dimethylamino)-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
CID 155282174
1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one
CID 155282350
4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 130310819
N-[5-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 175880453
N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
CID 130301055
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;molecular hydrogen
CID 155579593
N-[5-[[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860067
N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859655
N-[5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-ylmethyl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 145006732
[1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 145006872
2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid
CID 155229376

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine (CID 155282066) is N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine is COc1nc(-c2nc(Nc3ccc(CN4CCN5CCCC5C4)cn3)ncc2F)cc2c1nc(C)n2C(C)C.
What is the InChIKey of N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine?
The InChIKey is MBOYWBODUKYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O/c1-17(2)38-18(3)32-26-23(38)12-22(33-27(26)39-4)25-21(29)14-31-28(35-25)34-24-8-7-19(13-30-24)15-36-10-11-37-9-5-6-20(37)16-36/h7-8,12-14,17,20H,5-6,9-11,15-16H2,1-4H3,(H,30,31,34,35).
What are the key properties of N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine?
N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 531.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 155282066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).