4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

C25H30F2N8O2 — CID 89445407

IUPAC4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(OC(F)F)cc3)cn2CCN2CCC2)CC1
InChIInChI=1S/C25H30F2N8O2/c26-25(27)37-18-4-2-16(3-5-18)19-14-35(13-12-33-8-1-9-33)23(32-19)17-6-10-34(11-7-17)24-20(22(29)36)21(28)30-15-31-24/h2-5,14-15,17,25H,1,6-13H2,(H2,29,36)(H2,28,30,31)
InChIKeyRBLDRSHGAAWOKD-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.71
Rot. Bonds9

About 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89445407) has the molecular formula C25H30F2N8O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89445407
Molecular FormulaC25H30F2N8O2
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(OC(F)F)cc3)cn2CCN2CCC2)CC1
InChIInChI=1S/C25H30F2N8O2/c26-25(27)37-18-4-2-16(3-5-18)19-14-35(13-12-33-8-1-9-33)23(32-19)17-6-10-34(11-7-17)24-20(22(29)36)21(28)30-15-31-24/h2-5,14-15,17,25H,1,6-13H2,(H2,29,36)(H2,28,30,31)
InChIKeyRBLDRSHGAAWOKD-UHFFFAOYSA-N
XLogP2.71
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.71
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-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 89445407) is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(OC(F)F)cc3)cn2CCN2CCC2)CC1.
What is the InChIKey of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is RBLDRSHGAAWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O2/c26-25(27)37-18-4-2-16(3-5-18)19-14-35(13-12-33-8-1-9-33)23(32-19)17-6-10-34(11-7-17)24-20(22(29)36)21(28)30-15-31-24/h2-5,14-15,17,25H,1,6-13H2,(H2,29,36)(H2,28,30,31).
What are the key properties of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 2.71, 9 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-(difluoromethoxy)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89445407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).