6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine

C27H31N9O — CID 141494014

IUPAC6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C27H31N9O/c1-34-9-11-35(12-10-34)21-7-8-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-5-3-2-4-6-20)33-26(22)36-13-15-37-16-14-36/h2-8,17-19H,9-16H2,1H3,(H,28,29,32)(H,30,31,33)
InChIKeyNZHWCKUCRNYHBJ-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.50
Rot. Bonds6

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

6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494014) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

Compound Name6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine
PubChem CID141494014
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C27H31N9O/c1-34-9-11-35(12-10-34)21-7-8-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-5-3-2-4-6-20)33-26(22)36-13-15-37-16-14-36/h2-8,17-19H,9-16H2,1H3,(H,28,29,32)(H,30,31,33)
InChIKeyNZHWCKUCRNYHBJ-UHFFFAOYSA-N
XLogP3.50
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine?
The IUPAC name of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494014) is 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine.
What is the SMILES notation for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine?
The canonical SMILES for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine is CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1.
What is the InChIKey of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine?
The InChIKey is NZHWCKUCRNYHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c1-34-9-11-35(12-10-34)21-7-8-24(28-18-21)32-25-17-22-23(19-29-25)31-27(30-20-5-3-2-4-6-20)33-26(22)36-13-15-37-16-14-36/h2-8,17-19H,9-16H2,1H3,(H,28,29,32)(H,30,31,33).
What are the key properties of 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine?
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 497.61 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).