4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine

C28H28FN7 — CID 90099587

IUPAC4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine
SMILESFc1ccccc1Nc1cc(-c2nc(N3CCN[C@@H](C4CC4)C3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C28H28FN7/c29-21-3-1-2-4-22(21)33-25-13-19(9-10-32-25)27-34-23-15-30-14-20(17-5-6-17)26(23)28(35-27)36-12-11-31-24(16-36)18-7-8-18/h1-4,9-10,13-15,17-18,24,31H,5-8,11-12,16H2,(H,32,33)/t24-/m1/s1
InChIKeySAZHHOCAKJNLPM-XMMPIXPASA-N
MW481.58 g/mol
LogP5.04
Rot. Bonds6

About 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine

4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine (PubChem CID 90099587) has the molecular formula C28H28FN7 and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine
PubChem CID90099587
Molecular FormulaC28H28FN7
Molecular Weight481.58 g/mol
Exact Mass481.24
IUPAC Name4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine
SMILESFc1ccccc1Nc1cc(-c2nc(N3CCN[C@@H](C4CC4)C3)c3c(C4CC4)cncc3n2)ccn1
InChIInChI=1S/C28H28FN7/c29-21-3-1-2-4-22(21)33-25-13-19(9-10-32-25)27-34-23-15-30-14-20(17-5-6-17)26(23)28(35-27)36-12-11-31-24(16-36)18-7-8-18/h1-4,9-10,13-15,17-18,24,31H,5-8,11-12,16H2,(H,32,33)/t24-/m1/s1
InChIKeySAZHHOCAKJNLPM-XMMPIXPASA-N
XLogP5.04
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine (CID 90099587) is 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine is Fc1ccccc1Nc1cc(-c2nc(N3CCN[C@@H](C4CC4)C3)c3c(C4CC4)cncc3n2)ccn1.
What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine?
The InChIKey is SAZHHOCAKJNLPM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28FN7/c29-21-3-1-2-4-22(21)33-25-13-19(9-10-32-25)27-34-23-15-30-14-20(17-5-6-17)26(23)28(35-27)36-12-11-31-24(16-36)18-7-8-18/h1-4,9-10,13-15,17-18,24,31H,5-8,11-12,16H2,(H,32,33)/t24-/m1/s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine has a molecular weight of 481.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90099587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).