(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

C25H24F2N8O — CID 118388222

IUPAC(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C25H24F2N8O/c26-15-8-17(27)24(31-9-15)34-21-7-14(3-6-30-21)23-33-19-11-29-10-16(13-1-2-13)22(19)25(35-23)32-18-4-5-28-12-20(18)36/h3,6-11,13,18,20,28,36H,1-2,4-5,12H2,(H,30,31,34)(H,32,33,35)/t18-,20+/m1/s1
InChIKeyGNPPZCMMTMANRB-QUCCMNQESA-N
MW490.52 g/mol
LogP3.52
Rot. Bonds6

About (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388222) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388222
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C25H24F2N8O/c26-15-8-17(27)24(31-9-15)34-21-7-14(3-6-30-21)23-33-19-11-29-10-16(13-1-2-13)22(19)25(35-23)32-18-4-5-28-12-20(18)36/h3,6-11,13,18,20,28,36H,1-2,4-5,12H2,(H,30,31,34)(H,32,33,35)/t18-,20+/m1/s1
InChIKeyGNPPZCMMTMANRB-QUCCMNQESA-N
XLogP3.52
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388222) is (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is O[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is GNPPZCMMTMANRB-QUCCMNQESA-N. The full InChI is InChI=1S/C25H24F2N8O/c26-15-8-17(27)24(31-9-15)34-21-7-14(3-6-30-21)23-33-19-11-29-10-16(13-1-2-13)22(19)25(35-23)32-18-4-5-28-12-20(18)36/h3,6-11,13,18,20,28,36H,1-2,4-5,12H2,(H,30,31,34)(H,32,33,35)/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 490.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).