N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

C21H22F3IN6O — CID 164918822

IUPACN-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](I)c3cccc(C(F)F)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F3IN6O/c1-30-6-8-31(9-7-30)15-10-14-19(26-11-27-20(14)29-21(15)32-2)28-18(25)13-5-3-4-12(16(13)22)17(23)24/h3-5,10-11,17-18H,6-9H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1
InChIKeyRMFMVRPFLSPZQC-SFHVURJKSA-N
MW558.35 g/mol
LogP4.41
Rot. Bonds6

About N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918822) has the molecular formula C21H22F3IN6O and a molecular weight of 558.35 g/mol. Its IUPAC name is N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918822
Molecular FormulaC21H22F3IN6O
Molecular Weight558.35 g/mol
Exact Mass558.09
IUPAC NameN-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](I)c3cccc(C(F)F)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F3IN6O/c1-30-6-8-31(9-7-30)15-10-14-19(26-11-27-20(14)29-21(15)32-2)28-18(25)13-5-3-4-12(16(13)22)17(23)24/h3-5,10-11,17-18H,6-9H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1
InChIKeyRMFMVRPFLSPZQC-SFHVURJKSA-N
XLogP4.41
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
CID 170323979
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
2-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918239
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 164596815
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918159

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918822) is N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is COc1nc2ncnc(N[C@H](I)c3cccc(C(F)F)c3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is RMFMVRPFLSPZQC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3IN6O/c1-30-6-8-31(9-7-30)15-10-14-19(26-11-27-20(14)29-21(15)32-2)28-18(25)13-5-3-4-12(16(13)22)17(23)24/h3-5,10-11,17-18H,6-9H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1.
What are the key properties of N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 558.35 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).