2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile

C26H24N8 — CID 90098535

IUPAC2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C26H24N8/c27-14-19-3-1-2-4-21(19)31-23-13-18(7-8-30-23)25-32-22-16-29-15-20(17-5-6-17)24(22)26(33-25)34-11-9-28-10-12-34/h1-4,7-8,13,15-17,28H,5-6,9-12H2,(H,30,31)
InChIKeyNHVPWBUKWOZJQP-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.99
Rot. Bonds5

About 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile

2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile (PubChem CID 90098535) has the molecular formula C26H24N8 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
PubChem CID90098535
Molecular FormulaC26H24N8
Molecular Weight448.53 g/mol
Exact Mass448.21
IUPAC Name2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C26H24N8/c27-14-19-3-1-2-4-21(19)31-23-13-18(7-8-30-23)25-32-22-16-29-15-20(17-5-6-17)24(22)26(33-25)34-11-9-28-10-12-34/h1-4,7-8,13,15-17,28H,5-6,9-12H2,(H,30,31)
InChIKeyNHVPWBUKWOZJQP-UHFFFAOYSA-N
XLogP3.99
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile (CID 90098535) is 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1.
What is the InChIKey of 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile?
The InChIKey is NHVPWBUKWOZJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8/c27-14-19-3-1-2-4-21(19)31-23-13-18(7-8-30-23)25-32-22-16-29-15-20(17-5-6-17)24(22)26(33-25)34-11-9-28-10-12-34/h1-4,7-8,13,15-17,28H,5-6,9-12H2,(H,30,31).
What are the key properties of 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile?
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 90098535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).