N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

C25H29F3N6O2 — CID 164918274

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)CC3)c(OC3COC3)nc2n1
InChIInChI=1S/C25H29F3N6O2/c1-14(17-5-4-6-18(21(17)26)22(27)28)29-23-19-11-20(34-9-7-33(3)8-10-34)25(36-16-12-35-13-16)32-24(19)31-15(2)30-23/h4-6,11,14,16,22H,7-10,12-13H2,1-3H3,(H,29,30,31,32)/t14-/m1/s1
InChIKeyPRNIJHNXPUVWNS-CQSZACIVSA-N
MW502.54 g/mol
LogP4.11
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918274) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918274
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)CC3)c(OC3COC3)nc2n1
InChIInChI=1S/C25H29F3N6O2/c1-14(17-5-4-6-18(21(17)26)22(27)28)29-23-19-11-20(34-9-7-33(3)8-10-34)25(36-16-12-35-13-16)32-24(19)31-15(2)30-23/h4-6,11,14,16,22H,7-10,12-13H2,1-3H3,(H,29,30,31,32)/t14-/m1/s1
InChIKeyPRNIJHNXPUVWNS-CQSZACIVSA-N
XLogP4.11
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (CID 164918274) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)CC3)c(OC3COC3)nc2n1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is PRNIJHNXPUVWNS-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-14(17-5-4-6-18(21(17)26)22(27)28)29-23-19-11-20(34-9-7-33(3)8-10-34)25(36-16-12-35-13-16)32-24(19)31-15(2)30-23/h4-6,11,14,16,22H,7-10,12-13H2,1-3H3,(H,29,30,31,32)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 502.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).