(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

C25H36N6O2 — CID 163777235

IUPAC(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@H]2CN(C3CCC(Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CCC21
InChIInChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18?,19?,21?/m0/s1
InChIKeyMLNKSPKBBXWPSG-GGQJKKPXSA-N
MW452.60 g/mol
LogP3.13
Rot. Bonds4

About (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 163777235) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID163777235
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@H]2CN(C3CCC(Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CCC21
InChIInChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18?,19?,21?/m0/s1
InChIKeyMLNKSPKBBXWPSG-GGQJKKPXSA-N
XLogP3.13
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 163777235) is (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is CN1C(=O)C[C@H]2CN(C3CCC(Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CCC21.
What is the InChIKey of (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is MLNKSPKBBXWPSG-GGQJKKPXSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18?,19?,21?/m0/s1.
What are the key properties of (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 452.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 163777235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).