N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine

C21H21N9O — CID 90099994

IUPACN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cncnc4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C21H21N9O/c1-31-17-12-23-11-16-19(17)21(30-6-4-22-5-7-30)29-20(28-16)14-2-3-26-18(8-14)27-15-9-24-13-25-10-15/h2-3,8-13,22H,4-7H2,1H3,(H,26,27)
InChIKeyTUMCRNNDLHAYEB-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.04
Rot. Bonds5

About N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine

N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine (PubChem CID 90099994) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
PubChem CID90099994
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC NameN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cncnc4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C21H21N9O/c1-31-17-12-23-11-16-19(17)21(30-6-4-22-5-7-30)29-20(28-16)14-2-3-26-18(8-14)27-15-9-24-13-25-10-15/h2-3,8-13,22H,4-7H2,1H3,(H,26,27)
InChIKeyTUMCRNNDLHAYEB-UHFFFAOYSA-N
XLogP2.04
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine?
The IUPAC name of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine (CID 90099994) is N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine.
What is the SMILES notation for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine?
The canonical SMILES for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine is COc1cncc2nc(-c3ccnc(Nc4cncnc4)c3)nc(N3CCNCC3)c12.
What is the InChIKey of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine?
The InChIKey is TUMCRNNDLHAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c1-31-17-12-23-11-16-19(17)21(30-6-4-22-5-7-30)29-20(28-16)14-2-3-26-18(8-14)27-15-9-24-13-25-10-15/h2-3,8-13,22H,4-7H2,1H3,(H,26,27).
What are the key properties of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine?
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine has a molecular weight of 415.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine is sourced from PubChem (CID 90099994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).