(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol

C31H36N8O2 — CID 90099126

IUPAC(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
SMILESCN1CCN(c2cccc(Nc3cc(-c4nc(N5CC[C@H](O)[C@@H](O)C5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1
InChIInChI=1S/C31H36N8O2/c1-37-11-13-38(14-12-37)23-4-2-3-22(16-23)34-28-15-21(7-9-33-28)30-35-25-18-32-17-24(20-5-6-20)29(25)31(36-30)39-10-8-26(40)27(41)19-39/h2-4,7,9,15-18,20,26-27,40-41H,5-6,8,10-14,19H2,1H3,(H,33,34)/t26-,27-/m0/s1
InChIKeyZUJNGAOVGYPCBK-SVBPBHIXSA-N
MW552.68 g/mol
LogP3.39
Rot. Bonds6

About (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol

(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol (PubChem CID 90099126) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
PubChem CID90099126
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
SMILESCN1CCN(c2cccc(Nc3cc(-c4nc(N5CC[C@H](O)[C@@H](O)C5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1
InChIInChI=1S/C31H36N8O2/c1-37-11-13-38(14-12-37)23-4-2-3-22(16-23)34-28-15-21(7-9-33-28)30-35-25-18-32-17-24(20-5-6-20)29(25)31(36-30)39-10-8-26(40)27(41)19-39/h2-4,7,9,15-18,20,26-27,40-41H,5-6,8,10-14,19H2,1H3,(H,33,34)/t26-,27-/m0/s1
InChIKeyZUJNGAOVGYPCBK-SVBPBHIXSA-N
XLogP3.39
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol (CID 90099126) is (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol is CN1CCN(c2cccc(Nc3cc(-c4nc(N5CC[C@H](O)[C@@H](O)C5)c5c(C6CC6)cncc5n4)ccn3)c2)CC1.
What is the InChIKey of (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
The InChIKey is ZUJNGAOVGYPCBK-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-37-11-13-38(14-12-37)23-4-2-3-22(16-23)34-28-15-21(7-9-33-28)30-35-25-18-32-17-24(20-5-6-20)29(25)31(36-30)39-10-8-26(40)27(41)19-39/h2-4,7,9,15-18,20,26-27,40-41H,5-6,8,10-14,19H2,1H3,(H,33,34)/t26-,27-/m0/s1.
What are the key properties of (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol?
(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol has a molecular weight of 552.68 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol is sourced from PubChem (CID 90099126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).