2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one

C29H25ClN6O2 — CID 171626992

IUPAC2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
SMILESCC(=O)N1CC2(CC(=O)N(c3cncc(Nc4ncc(Cl)c(-c5cccc(-c6ccccc6)c5)n4)c3)C2)C1
InChIInChI=1S/C29H25ClN6O2/c1-19(37)35-16-29(17-35)12-26(38)36(18-29)24-11-23(13-31-14-24)33-28-32-15-25(30)27(34-28)22-9-5-8-21(10-22)20-6-3-2-4-7-20/h2-11,13-15H,12,16-18H2,1H3,(H,32,33,34)
InChIKeyXBHLGUKHKYXIMI-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.19
Rot. Bonds5

About 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one

2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one (PubChem CID 171626992) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
PubChem CID171626992
Molecular FormulaC29H25ClN6O2
Molecular Weight525.01 g/mol
Exact Mass524.17
IUPAC Name2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
SMILESCC(=O)N1CC2(CC(=O)N(c3cncc(Nc4ncc(Cl)c(-c5cccc(-c6ccccc6)c5)n4)c3)C2)C1
InChIInChI=1S/C29H25ClN6O2/c1-19(37)35-16-29(17-35)12-26(38)36(18-29)24-11-23(13-31-14-24)33-28-32-15-25(30)27(34-28)22-9-5-8-21(10-22)20-6-3-2-4-7-20/h2-11,13-15H,12,16-18H2,1H3,(H,32,33,34)
InChIKeyXBHLGUKHKYXIMI-UHFFFAOYSA-N
XLogP5.19
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one?
The IUPAC name of 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one (CID 171626992) is 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one?
The canonical SMILES for 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one is CC(=O)N1CC2(CC(=O)N(c3cncc(Nc4ncc(Cl)c(-c5cccc(-c6ccccc6)c5)n4)c3)C2)C1.
What is the InChIKey of 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one?
The InChIKey is XBHLGUKHKYXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-19(37)35-16-29(17-35)12-26(38)36(18-29)24-11-23(13-31-14-24)33-28-32-15-25(30)27(34-28)22-9-5-8-21(10-22)20-6-3-2-4-7-20/h2-11,13-15H,12,16-18H2,1H3,(H,32,33,34).
What are the key properties of 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one?
2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one has a molecular weight of 525.01 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one is sourced from PubChem (CID 171626992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).