N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

C26H29N9O3 — CID 90369701

IUPACN-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#Cc1nc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)ccc1N1CCCOCC1
InChIInChI=1S/C26H29N9O3/c27-16-22-23(35-8-1-12-37-15-11-35)4-3-20(31-22)21-6-7-28-26(32-21)30-19-2-5-24(29-17-19)33-25(36)18-34-9-13-38-14-10-34/h2-7,17H,1,8-15,18H2,(H,28,30,32)(H,29,33,36)
InChIKeyXEISIPUKJAGZSP-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.05
Rot. Bonds7

About N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 90369701) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID90369701
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC NameN-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#Cc1nc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)ccc1N1CCCOCC1
InChIInChI=1S/C26H29N9O3/c27-16-22-23(35-8-1-12-37-15-11-35)4-3-20(31-22)21-6-7-28-26(32-21)30-19-2-5-24(29-17-19)33-25(36)18-34-9-13-38-14-10-34/h2-7,17H,1,8-15,18H2,(H,28,30,32)(H,29,33,36)
InChIKeyXEISIPUKJAGZSP-UHFFFAOYSA-N
XLogP2.05
TPSA141.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 90369701) is N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is N#Cc1nc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)ccc1N1CCCOCC1.
What is the InChIKey of N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The InChIKey is XEISIPUKJAGZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c27-16-22-23(35-8-1-12-37-15-11-35)4-3-20(31-22)21-6-7-28-26(32-21)30-19-2-5-24(29-17-19)33-25(36)18-34-9-13-38-14-10-34/h2-7,17H,1,8-15,18H2,(H,28,30,32)(H,29,33,36).
What are the key properties of N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 515.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[6-cyano-5-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 90369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).