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

C27H33F3N6O2 — CID 164918866

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(OC3COC3)nc2n1
InChIInChI=1S/C27H33F3N6O2/c1-15(2)35-8-10-36(11-9-35)22-12-21-25(31-16(3)19-6-5-7-20(23(19)28)24(29)30)32-17(4)33-26(21)34-27(22)38-18-13-37-14-18/h5-7,12,15-16,18,24H,8-11,13-14H2,1-4H3,(H,31,32,33,34)/t16-/m1/s1
InChIKeyFQRZSTMHHWWWRD-MRXNPFEDSA-N
MW530.60 g/mol
LogP4.89
Rot. Bonds8

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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918866) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918866
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(OC3COC3)nc2n1
InChIInChI=1S/C27H33F3N6O2/c1-15(2)35-8-10-36(11-9-35)22-12-21-25(31-16(3)19-6-5-7-20(23(19)28)24(29)30)32-17(4)33-26(21)34-27(22)38-18-13-37-14-18/h5-7,12,15-16,18,24H,8-11,13-14H2,1-4H3,(H,31,32,33,34)/t16-/m1/s1
InChIKeyFQRZSTMHHWWWRD-MRXNPFEDSA-N
XLogP4.89
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918866) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(OC3COC3)nc2n1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is FQRZSTMHHWWWRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-15(2)35-8-10-36(11-9-35)22-12-21-25(31-16(3)19-6-5-7-20(23(19)28)24(29)30)32-17(4)33-26(21)34-27(22)38-18-13-37-14-18/h5-7,12,15-16,18,24H,8-11,13-14H2,1-4H3,(H,31,32,33,34)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 530.60 g/mol, XLogP of 4.89, 8 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-7-(oxetan-3-yloxy)-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).