(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol

C21H21FN6OS — CID 68903303

IUPAC(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6OS/c22-14-5-3-12(4-6-14)15(7-9-29)23-21-24-16-8-10-30-19(16)20(26-21)25-18-11-17(27-28-18)13-1-2-13/h3-6,8,10-11,13,15,29H,1-2,7,9H2,(H3,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyXZPPFNSRAXFRIK-HNNXBMFYSA-N
MW424.51 g/mol
LogP4.71
Rot. Bonds8

About (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol

(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol (PubChem CID 68903303) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
PubChem CID68903303
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6OS/c22-14-5-3-12(4-6-14)15(7-9-29)23-21-24-16-8-10-30-19(16)20(26-21)25-18-11-17(27-28-18)13-1-2-13/h3-6,8,10-11,13,15,29H,1-2,7,9H2,(H3,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyXZPPFNSRAXFRIK-HNNXBMFYSA-N
XLogP4.71
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol (CID 68903303) is (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol is OCC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The InChIKey is XZPPFNSRAXFRIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c22-14-5-3-12(4-6-14)15(7-9-29)23-21-24-16-8-10-30-19(16)20(26-21)25-18-11-17(27-28-18)13-1-2-13/h3-6,8,10-11,13,15,29H,1-2,7,9H2,(H3,23,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol has a molecular weight of 424.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 68903303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).