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

C25H25FN8O — CID 118388764

IUPAC(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C25H25FN8O/c26-17-2-1-7-30-24(17)33-21-10-15(5-9-29-21)23-32-19-12-28-11-16(14-3-4-14)22(19)25(34-23)31-18-6-8-27-13-20(18)35/h1-2,5,7,9-12,14,18,20,27,35H,3-4,6,8,13H2,(H,29,30,33)(H,31,32,34)/t18-,20+/m1/s1
InChIKeyFCMSNFYIGNBNGD-QUCCMNQESA-N
MW472.53 g/mol
LogP3.38
Rot. Bonds6

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

(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388764) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388764
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C25H25FN8O/c26-17-2-1-7-30-24(17)33-21-10-15(5-9-29-21)23-32-19-12-28-11-16(14-3-4-14)22(19)25(34-23)31-18-6-8-27-13-20(18)35/h1-2,5,7,9-12,14,18,20,27,35H,3-4,6,8,13H2,(H,29,30,33)(H,31,32,34)/t18-,20+/m1/s1
InChIKeyFCMSNFYIGNBNGD-QUCCMNQESA-N
XLogP3.38
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-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-fluoro-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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388764) is (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-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-fluoro-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-fluoro-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(Nc3ncccc3F)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is FCMSNFYIGNBNGD-QUCCMNQESA-N. The full InChI is InChI=1S/C25H25FN8O/c26-17-2-1-7-30-24(17)33-21-10-15(5-9-29-21)23-32-19-12-28-11-16(14-3-4-14)22(19)25(34-23)31-18-6-8-27-13-20(18)35/h1-2,5,7,9-12,14,18,20,27,35H,3-4,6,8,13H2,(H,29,30,33)(H,31,32,34)/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 472.53 g/mol, XLogP of 3.38, 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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).