4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine

C36H43FN10O — CID 167451148

IUPAC4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1NC1=CC(N)(c2ccnc(-c3ccccc3F)c2)N=CN1
InChIInChI=1S/C36H43FN10O/c1-44-14-16-46(17-15-44)27-9-12-47(13-10-27)33-20-34(48-3)32(19-29(33)25-22-42-45(2)23-25)43-35-21-36(38,41-24-40-35)26-8-11-39-31(18-26)28-6-4-5-7-30(28)37/h4-8,11,18-24,27,43H,9-10,12-17,38H2,1-3H3,(H,40,41)
InChIKeyPITFHMXOZOJDFN-UHFFFAOYSA-N
MW650.81 g/mol
LogP4.21
Rot. Bonds8

About 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine

4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine (PubChem CID 167451148) has the molecular formula C36H43FN10O and a molecular weight of 650.81 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine
PubChem CID167451148
Molecular FormulaC36H43FN10O
Molecular Weight650.81 g/mol
Exact Mass650.36
IUPAC Name4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1NC1=CC(N)(c2ccnc(-c3ccccc3F)c2)N=CN1
InChIInChI=1S/C36H43FN10O/c1-44-14-16-46(17-15-44)27-9-12-47(13-10-27)33-20-34(48-3)32(19-29(33)25-22-42-45(2)23-25)43-35-21-36(38,41-24-40-35)26-8-11-39-31(18-26)28-6-4-5-7-30(28)37/h4-8,11,18-24,27,43H,9-10,12-17,38H2,1-3H3,(H,40,41)
InChIKeyPITFHMXOZOJDFN-UHFFFAOYSA-N
XLogP4.21
TPSA112.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine?
The IUPAC name of 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine (CID 167451148) is 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine.
What is the SMILES notation for 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine?
The canonical SMILES for 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1NC1=CC(N)(c2ccnc(-c3ccccc3F)c2)N=CN1.
What is the InChIKey of 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine?
The InChIKey is PITFHMXOZOJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN10O/c1-44-14-16-46(17-15-44)27-9-12-47(13-10-27)33-20-34(48-3)32(19-29(33)25-22-42-45(2)23-25)43-35-21-36(38,41-24-40-35)26-8-11-39-31(18-26)28-6-4-5-7-30(28)37/h4-8,11,18-24,27,43H,9-10,12-17,38H2,1-3H3,(H,40,41).
What are the key properties of 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine?
4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine has a molecular weight of 650.81 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine is sourced from PubChem (CID 167451148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).