6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine

C27H31N9 — CID 141494043

IUPAC6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C27H31N9/c1-34-13-15-35(16-14-34)21-9-10-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-7-3-2-4-8-20)33-26(22)36-11-5-6-12-36/h2-4,7-10,17-19H,5-6,11-16H2,1H3,(H,28,29,32)(H,30,31,33)
InChIKeyGYUBFPFWHQQLPK-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.26
Rot. Bonds6

About 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine

6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494043) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

Compound Name6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
PubChem CID141494043
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C27H31N9/c1-34-13-15-35(16-14-34)21-9-10-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-7-3-2-4-8-20)33-26(22)36-11-5-6-12-36/h2-4,7-10,17-19H,5-6,11-16H2,1H3,(H,28,29,32)(H,30,31,33)
InChIKeyGYUBFPFWHQQLPK-UHFFFAOYSA-N
XLogP4.26
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494043) is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine.
What is the SMILES notation for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The canonical SMILES for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine is CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1.
What is the InChIKey of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The InChIKey is GYUBFPFWHQQLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-34-13-15-35(16-14-34)21-9-10-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-7-3-2-4-8-20)33-26(22)36-11-5-6-12-36/h2-4,7-10,17-19H,5-6,11-16H2,1H3,(H,28,29,32)(H,30,31,33).
What are the key properties of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 481.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).