(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C42H48F2N12O2 — CID 155121834

IUPAC(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3CNCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C42H48F2N12O2/c43-28-2-1-3-30(12-28)51-39-16-38(54-41-33(24-4-5-24)20-49-55(39)41)48-19-27-9-11-46-23-36(27)58-32-14-29(44)13-31(15-32)52-40-17-37(47-18-26-8-10-45-22-35(26)57)53-42-34(25-6-7-25)21-50-56(40)42/h1-3,12-17,20-21,24-27,35-36,45-46,51-52,57H,4-11,18-19,22-23H2,(H,47,53)(H,48,54)/t26-,27+,35-,36-/m1/s1
InChIKeySNTKYENNFLBBGA-WTNZYJPJSA-N
MW790.92 g/mol
LogP6.14
Rot. Bonds14

About (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 155121834) has the molecular formula C42H48F2N12O2 and a molecular weight of 790.92 g/mol. Its IUPAC name is (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID155121834
Molecular FormulaC42H48F2N12O2
Molecular Weight790.92 g/mol
Exact Mass790.40
IUPAC Name(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3CNCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C42H48F2N12O2/c43-28-2-1-3-30(12-28)51-39-16-38(54-41-33(24-4-5-24)20-49-55(39)41)48-19-27-9-11-46-23-36(27)58-32-14-29(44)13-31(15-32)52-40-17-37(47-18-26-8-10-45-22-35(26)57)53-42-34(25-6-7-25)21-50-56(40)42/h1-3,12-17,20-21,24-27,35-36,45-46,51-52,57H,4-11,18-19,22-23H2,(H,47,53)(H,48,54)/t26-,27+,35-,36-/m1/s1
InChIKeySNTKYENNFLBBGA-WTNZYJPJSA-N
XLogP6.14
TPSA162.02 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 56.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 155121834) is (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@@H]1CNCC[C@@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3CNCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CC3)c2n1.
What is the InChIKey of (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is SNTKYENNFLBBGA-WTNZYJPJSA-N. The full InChI is InChI=1S/C42H48F2N12O2/c43-28-2-1-3-30(12-28)51-39-16-38(54-41-33(24-4-5-24)20-49-55(39)41)48-19-27-9-11-46-23-36(27)58-32-14-29(44)13-31(15-32)52-40-17-37(47-18-26-8-10-45-22-35(26)57)53-42-34(25-6-7-25)21-50-56(40)42/h1-3,12-17,20-21,24-27,35-36,45-46,51-52,57H,4-11,18-19,22-23H2,(H,47,53)(H,48,54)/t26-,27+,35-,36-/m1/s1.
What are the key properties of (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 790.92 g/mol, XLogP of 6.14, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 155121834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).