4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

C30H34N8 — CID 90098755

IUPAC4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3cc(-c4nc(N5CCCC5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1
InChIInChI=1S/C30H34N8/c1-36-13-15-37(16-14-36)24-6-4-5-23(18-24)33-27-17-22(9-10-32-27)29-34-26-20-31-19-25(21-7-8-21)28(26)30(35-29)38-11-2-3-12-38/h4-6,9-10,17-21H,2-3,7-8,11-16H2,1H3,(H,32,33)
InChIKeyHDCOBZTVSVDEPQ-UHFFFAOYSA-N
MW506.66 g/mol
LogP5.06
Rot. Bonds6

About 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 90098755) has the molecular formula C30H34N8 and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
PubChem CID90098755
Molecular FormulaC30H34N8
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3cc(-c4nc(N5CCCC5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1
InChIInChI=1S/C30H34N8/c1-36-13-15-37(16-14-36)24-6-4-5-23(18-24)33-27-17-22(9-10-32-27)29-34-26-20-31-19-25(21-7-8-21)28(26)30(35-29)38-11-2-3-12-38/h4-6,9-10,17-21H,2-3,7-8,11-16H2,1H3,(H,32,33)
InChIKeyHDCOBZTVSVDEPQ-UHFFFAOYSA-N
XLogP5.06
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 90098755) is 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is CN1CCN(c2cccc(Nc3cc(-c4nc(N5CCCC5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1.
What is the InChIKey of 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The InChIKey is HDCOBZTVSVDEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8/c1-36-13-15-37(16-14-36)24-6-4-5-23(18-24)33-27-17-22(9-10-32-27)29-34-26-20-31-19-25(21-7-8-21)28(26)30(35-29)38-11-2-3-12-38/h4-6,9-10,17-21H,2-3,7-8,11-16H2,1H3,(H,32,33).
What are the key properties of 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 506.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 90098755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).