(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C25H34N8OS — CID 166594732

IUPAC(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3nc4cc(N(C)C)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C25H34N8OS/c1-15(2)18-12-29-33-23(10-22(31-25(18)33)27-11-16-7-8-26-13-20(16)34)28-14-24-30-19-9-17(32(3)4)5-6-21(19)35-24/h5-6,9-10,12,15-16,20,26,28,34H,7-8,11,13-14H2,1-4H3,(H,27,31)/t16-,20+/m1/s1
InChIKeyNXRKFXLYXYGWNQ-UZLBHIALSA-N
MW494.67 g/mol
LogP3.52
Rot. Bonds8

About (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166594732) has the molecular formula C25H34N8OS and a molecular weight of 494.67 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166594732
Molecular FormulaC25H34N8OS
Molecular Weight494.67 g/mol
Exact Mass494.26
IUPAC Name(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3nc4cc(N(C)C)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C25H34N8OS/c1-15(2)18-12-29-33-23(10-22(31-25(18)33)27-11-16-7-8-26-13-20(16)34)28-14-24-30-19-9-17(32(3)4)5-6-21(19)35-24/h5-6,9-10,12,15-16,20,26,28,34H,7-8,11,13-14H2,1-4H3,(H,27,31)/t16-,20+/m1/s1
InChIKeyNXRKFXLYXYGWNQ-UZLBHIALSA-N
XLogP3.52
TPSA102.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[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 (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166594732) is (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3nc4cc(N(C)C)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is NXRKFXLYXYGWNQ-UZLBHIALSA-N. The full InChI is InChI=1S/C25H34N8OS/c1-15(2)18-12-29-33-23(10-22(31-25(18)33)27-11-16-7-8-26-13-20(16)34)28-14-24-30-19-9-17(32(3)4)5-6-21(19)35-24/h5-6,9-10,12,15-16,20,26,28,34H,7-8,11,13-14H2,1-4H3,(H,27,31)/t16-,20+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 494.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166594732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).