(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol

C21H24Cl2N8O2 — CID 175712666

IUPAC(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1N1CCN(c2nc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C21H24Cl2N8O2/c22-14-7-12-8-24-21(26-15-9-25-31(18(15)23)13-1-2-13)28-19(12)27-20(14)30-5-3-29(4-6-30)16-10-33-11-17(16)32/h7-9,13,16-17,32H,1-6,10-11H2,(H,24,26,27,28)/t16-,17+/m0/s1
InChIKeyAXCMVIWAXXIZSO-DLBZAZTESA-N
MW491.38 g/mol
LogP2.49
Rot. Bonds5

About (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol

(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 175712666) has the molecular formula C21H24Cl2N8O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol
PubChem CID175712666
Molecular FormulaC21H24Cl2N8O2
Molecular Weight491.38 g/mol
Exact Mass490.14
IUPAC Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1N1CCN(c2nc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C21H24Cl2N8O2/c22-14-7-12-8-24-21(26-15-9-25-31(18(15)23)13-1-2-13)28-19(12)27-20(14)30-5-3-29(4-6-30)16-10-33-11-17(16)32/h7-9,13,16-17,32H,1-6,10-11H2,(H,24,26,27,28)/t16-,17+/m0/s1
InChIKeyAXCMVIWAXXIZSO-DLBZAZTESA-N
XLogP2.49
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 175712666) is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol is O[C@@H]1COC[C@@H]1N1CCN(c2nc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)CC1.
What is the InChIKey of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is AXCMVIWAXXIZSO-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24Cl2N8O2/c22-14-7-12-8-24-21(26-15-9-25-31(18(15)23)13-1-2-13)28-19(12)27-20(14)30-5-3-29(4-6-30)16-10-33-11-17(16)32/h7-9,13,16-17,32H,1-6,10-11H2,(H,24,26,27,28)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol?
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 491.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 175712666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).