4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one

C26H31N7O4 — CID 126680701

IUPAC4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(N3CCC(C4=NCc5ncccc54)CC3)nc(OC[C@H]3CCCO3)n2)CCN1
InChIInChI=1S/C26H31N7O4/c34-23-15-33(11-8-28-23)25(35)20-13-22(31-26(30-20)37-16-18-3-2-12-36-18)32-9-5-17(6-10-32)24-19-4-1-7-27-21(19)14-29-24/h1,4,7,13,17-18H,2-3,5-6,8-12,14-16H2,(H,28,34)/t18-/m1/s1
InChIKeyPKDOHJFLLBNROL-GOSISDBHSA-N
MW505.58 g/mol
LogP1.22
Rot. Bonds6

About 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one

4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one (PubChem CID 126680701) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one
PubChem CID126680701
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(N3CCC(C4=NCc5ncccc54)CC3)nc(OC[C@H]3CCCO3)n2)CCN1
InChIInChI=1S/C26H31N7O4/c34-23-15-33(11-8-28-23)25(35)20-13-22(31-26(30-20)37-16-18-3-2-12-36-18)32-9-5-17(6-10-32)24-19-4-1-7-27-21(19)14-29-24/h1,4,7,13,17-18H,2-3,5-6,8-12,14-16H2,(H,28,34)/t18-/m1/s1
InChIKeyPKDOHJFLLBNROL-GOSISDBHSA-N
XLogP1.22
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one?
The IUPAC name of 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one (CID 126680701) is 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2cc(N3CCC(C4=NCc5ncccc54)CC3)nc(OC[C@H]3CCCO3)n2)CCN1.
What is the InChIKey of 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one?
The InChIKey is PKDOHJFLLBNROL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N7O4/c34-23-15-33(11-8-28-23)25(35)20-13-22(31-26(30-20)37-16-18-3-2-12-36-18)32-9-5-17(6-10-32)24-19-4-1-7-27-21(19)14-29-24/h1,4,7,13,17-18H,2-3,5-6,8-12,14-16H2,(H,28,34)/t18-/m1/s1.
What are the key properties of 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one?
4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one has a molecular weight of 505.58 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carbonyl]piperazin-2-one is sourced from PubChem (CID 126680701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).