4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

C25H29ClN8O — CID 89442582

IUPAC4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1Cl
InChIInChI=1S/C25H29ClN8O/c1-35-22-4-3-18(13-20(22)26)21-15-34(12-11-32-7-2-8-32)24(31-21)17-5-9-33(10-6-17)25-19(14-27)23(28)29-16-30-25/h3-4,13,15-17H,2,5-12H2,1H3,(H2,28,29,30)
InChIKeyOPIDKMDIFBLRSY-UHFFFAOYSA-N
MW493.02 g/mol
LogP3.55
Rot. Bonds7

About 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 89442582) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID89442582
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1Cl
InChIInChI=1S/C25H29ClN8O/c1-35-22-4-3-18(13-20(22)26)21-15-34(12-11-32-7-2-8-32)24(31-21)17-5-9-33(10-6-17)25-19(14-27)23(28)29-16-30-25/h3-4,13,15-17H,2,5-12H2,1H3,(H2,28,29,30)
InChIKeyOPIDKMDIFBLRSY-UHFFFAOYSA-N
XLogP3.55
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 89442582) is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is COc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1Cl.
What is the InChIKey of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is OPIDKMDIFBLRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-35-22-4-3-18(13-20(22)26)21-15-34(12-11-32-7-2-8-32)24(31-21)17-5-9-33(10-6-17)25-19(14-27)23(28)29-16-30-25/h3-4,13,15-17H,2,5-12H2,1H3,(H2,28,29,30).
What are the key properties of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 493.02 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 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-(3-chloro-4-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).