6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C32H37FN6O2 — CID 68511304

IUPAC6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCNCC4)cnc3F)nc(C)n2)cc1
InChIInChI=1S/C32H37FN6O2/c1-22(38-15-13-34-14-16-38)26-17-29(32(33)35-19-26)30-18-31(37-23(2)36-30)39(20-24-5-9-27(40-3)10-6-24)21-25-7-11-28(41-4)12-8-25/h5-12,17-19,22,34H,13-16,20-21H2,1-4H3/t22-/m1/s1
InChIKeyPSDZHTGMENTTOZ-JOCHJYFZSA-N
MW556.69 g/mol
LogP5.18
Rot. Bonds10

About 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 68511304) has the molecular formula C32H37FN6O2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID68511304
Molecular FormulaC32H37FN6O2
Molecular Weight556.69 g/mol
Exact Mass556.30
IUPAC Name6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCNCC4)cnc3F)nc(C)n2)cc1
InChIInChI=1S/C32H37FN6O2/c1-22(38-15-13-34-14-16-38)26-17-29(32(33)35-19-26)30-18-31(37-23(2)36-30)39(20-24-5-9-27(40-3)10-6-24)21-25-7-11-28(41-4)12-8-25/h5-12,17-19,22,34H,13-16,20-21H2,1-4H3/t22-/m1/s1
InChIKeyPSDZHTGMENTTOZ-JOCHJYFZSA-N
XLogP5.18
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 68511304) is 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCNCC4)cnc3F)nc(C)n2)cc1.
What is the InChIKey of 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is PSDZHTGMENTTOZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37FN6O2/c1-22(38-15-13-34-14-16-38)26-17-29(32(33)35-19-26)30-18-31(37-23(2)36-30)39(20-24-5-9-27(40-3)10-6-24)21-25-7-11-28(41-4)12-8-25/h5-12,17-19,22,34H,13-16,20-21H2,1-4H3/t22-/m1/s1.
What are the key properties of 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 556.69 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-5-[(1R)-1-piperazin-1-ylethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 68511304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).