4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

C23H31N9O — CID 119099059

IUPAC4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC(c2nc(C3CCNC(=O)C3)cn2CCN2CCC2)CC1
InChIInChI=1S/C23H31N9O/c24-13-18-21(25)27-15-28-23(18)31-8-3-16(4-9-31)22-29-19(17-2-5-26-20(33)12-17)14-32(22)11-10-30-6-1-7-30/h14-17H,1-12H2,(H,26,33)(H2,25,27,28)
InChIKeyOOEDJQOEJQVSOF-UHFFFAOYSA-N
MW449.56 g/mol
LogP1.21
Rot. Bonds6

About 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 119099059) has the molecular formula C23H31N9O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID119099059
Molecular FormulaC23H31N9O
Molecular Weight449.56 g/mol
Exact Mass449.27
IUPAC Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC(c2nc(C3CCNC(=O)C3)cn2CCN2CCC2)CC1
InChIInChI=1S/C23H31N9O/c24-13-18-21(25)27-15-28-23(18)31-8-3-16(4-9-31)22-29-19(17-2-5-26-20(33)12-17)14-32(22)11-10-30-6-1-7-30/h14-17H,1-12H2,(H,26,33)(H2,25,27,28)
InChIKeyOOEDJQOEJQVSOF-UHFFFAOYSA-N
XLogP1.21
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 119099059) is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CCC(c2nc(C3CCNC(=O)C3)cn2CCN2CCC2)CC1.
What is the InChIKey of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is OOEDJQOEJQVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O/c24-13-18-21(25)27-15-28-23(18)31-8-3-16(4-9-31)22-29-19(17-2-5-26-20(33)12-17)14-32(22)11-10-30-6-1-7-30/h14-17H,1-12H2,(H,26,33)(H2,25,27,28).
What are the key properties of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 449.56 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(2-oxopiperidin-4-yl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 119099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).