(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one

C26H30FN9O — CID 155282332

IUPAC(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
SMILESCc1nc2c(F)nc(-c3ccnc(Nc4ccc(N5CCC[C@H](N(C)C)C5=O)cn4)n3)cc2n1C(C)C
InChIInChI=1S/C26H30FN9O/c1-15(2)36-16(3)30-23-21(36)13-19(31-24(23)27)18-10-11-28-26(32-18)33-22-9-8-17(14-29-22)35-12-6-7-20(25(35)37)34(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,28,29,32,33)/t20-/m0/s1
InChIKeyQHASYBBVPVWVFY-FQEVSTJZSA-N
MW503.59 g/mol
LogP4.11
Rot. Bonds6

About (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one

(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one (PubChem CID 155282332) has the molecular formula C26H30FN9O and a molecular weight of 503.59 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
PubChem CID155282332
Molecular FormulaC26H30FN9O
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
SMILESCc1nc2c(F)nc(-c3ccnc(Nc4ccc(N5CCC[C@H](N(C)C)C5=O)cn4)n3)cc2n1C(C)C
InChIInChI=1S/C26H30FN9O/c1-15(2)36-16(3)30-23-21(36)13-19(31-24(23)27)18-10-11-28-26(32-18)33-22-9-8-17(14-29-22)35-12-6-7-20(25(35)37)34(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,28,29,32,33)/t20-/m0/s1
InChIKeyQHASYBBVPVWVFY-FQEVSTJZSA-N
XLogP4.11
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one?
The IUPAC name of (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one (CID 155282332) is (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one?
The canonical SMILES for (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one is Cc1nc2c(F)nc(-c3ccnc(Nc4ccc(N5CCC[C@H](N(C)C)C5=O)cn4)n3)cc2n1C(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one?
The InChIKey is QHASYBBVPVWVFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN9O/c1-15(2)36-16(3)30-23-21(36)13-19(31-24(23)27)18-10-11-28-26(32-18)33-22-9-8-17(14-29-22)35-12-6-7-20(25(35)37)34(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,28,29,32,33)/t20-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one?
(3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one has a molecular weight of 503.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-1-[6-[[4-(4-fluoro-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one is sourced from PubChem (CID 155282332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).