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

C25H31FN8O2 — CID 89442679

IUPAC4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F
InChIInChI=1S/C25H31FN8O2/c1-36-20-13-17(3-4-18(20)26)19-14-34(12-11-32-7-2-8-32)24(31-19)16-5-9-33(10-6-16)25-21(23(28)35)22(27)29-15-30-25/h3-4,13-16H,2,5-12H2,1H3,(H2,28,35)(H2,27,29,30)
InChIKeyJNORLXPNXUUQIG-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.26
Rot. Bonds8

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

4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89442679) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89442679
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F
InChIInChI=1S/C25H31FN8O2/c1-36-20-13-17(3-4-18(20)26)19-14-34(12-11-32-7-2-8-32)24(31-19)16-5-9-33(10-6-16)25-21(23(28)35)22(27)29-15-30-25/h3-4,13-16H,2,5-12H2,1H3,(H2,28,35)(H2,27,29,30)
InChIKeyJNORLXPNXUUQIG-UHFFFAOYSA-N
XLogP2.26
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.26
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-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 89442679) is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is COc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F.
What is the InChIKey of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is JNORLXPNXUUQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-36-20-13-17(3-4-18(20)26)19-14-34(12-11-32-7-2-8-32)24(31-19)16-5-9-33(10-6-16)25-21(23(28)35)22(27)29-15-30-25/h3-4,13-16H,2,5-12H2,1H3,(H2,28,35)(H2,27,29,30).
What are the key properties of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 2.26, 8 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-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89442679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).