(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C27H33ClN8O — CID 155376227

IUPAC(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(Cl)nc3[nH]ccc23)n1
InChIInChI=1S/C27H33ClN8O/c1-16-15-37-12-11-35(16)24-14-22(25-17(2)33-36(18(25)3)19-6-9-34(4)10-7-19)30-27(32-24)21-13-23(28)31-26-20(21)5-8-29-26/h5,8,13-14,16,19H,6-7,9-12,15H2,1-4H3,(H,29,31)/t16-/m1/s1
InChIKeyXHRLRAYQGHYPSF-MRXNPFEDSA-N
MW521.07 g/mol
LogP4.65
Rot. Bonds4

About (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376227) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376227
Molecular FormulaC27H33ClN8O
Molecular Weight521.07 g/mol
Exact Mass520.25
IUPAC Name(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(Cl)nc3[nH]ccc23)n1
InChIInChI=1S/C27H33ClN8O/c1-16-15-37-12-11-35(16)24-14-22(25-17(2)33-36(18(25)3)19-6-9-34(4)10-7-19)30-27(32-24)21-13-23(28)31-26-20(21)5-8-29-26/h5,8,13-14,16,19H,6-7,9-12,15H2,1-4H3,(H,29,31)/t16-/m1/s1
InChIKeyXHRLRAYQGHYPSF-MRXNPFEDSA-N
XLogP4.65
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376227) is (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(Cl)nc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is XHRLRAYQGHYPSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-16-15-37-12-11-35(16)24-14-22(25-17(2)33-36(18(25)3)19-6-9-34(4)10-7-19)30-27(32-24)21-13-23(28)31-26-20(21)5-8-29-26/h5,8,13-14,16,19H,6-7,9-12,15H2,1-4H3,(H,29,31)/t16-/m1/s1.
What are the key properties of (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 521.07 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).