2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C24H30N6O3 — CID 137498321

IUPAC2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H30N6O3/c1-16-14-33-12-11-30(16)21-13-20(17-5-9-29(10-6-17)22(31)15-32-2)27-24(28-21)19-4-8-26-23-18(19)3-7-25-23/h3-4,7-8,13,16-17H,5-6,9-12,14-15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyCGLVMXNIQBTWAJ-MRXNPFEDSA-N
MW450.54 g/mol
LogP2.60
Rot. Bonds5

About 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 137498321) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID137498321
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H30N6O3/c1-16-14-33-12-11-30(16)21-13-20(17-5-9-29(10-6-17)22(31)15-32-2)27-24(28-21)19-4-8-26-23-18(19)3-7-25-23/h3-4,7-8,13,16-17H,5-6,9-12,14-15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyCGLVMXNIQBTWAJ-MRXNPFEDSA-N
XLogP2.60
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 137498321) is 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is CGLVMXNIQBTWAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16-14-33-12-11-30(16)21-13-20(17-5-9-29(10-6-17)22(31)15-32-2)27-24(28-21)19-4-8-26-23-18(19)3-7-25-23/h3-4,7-8,13,16-17H,5-6,9-12,14-15H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 450.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 137498321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).