3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide

C31H38BrN9O2S — CID 159992046

IUPAC3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(C[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC(N)=O)s1
InChIInChI=1S/C31H38BrN9O2S/c1-18(2)31(30(43)40-12-10-34-11-13-40)9-8-20(16-31)14-26-35-17-24-27(32)39-41(28(24)36-26)22-5-6-23(29-38-37-19(3)44-29)21(15-22)4-7-25(33)42/h5-6,15,17-18,20,34H,4,7-14,16H2,1-3H3,(H2,33,42)/t20-,31+/m0/s1
InChIKeyOHBNWSRHHJYPEB-PKHCJMHPSA-N
MW680.68 g/mol
LogP4.24
Rot. Bonds9

About 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide

3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide (PubChem CID 159992046) has the molecular formula C31H38BrN9O2S and a molecular weight of 680.68 g/mol. Its IUPAC name is 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide
PubChem CID159992046
Molecular FormulaC31H38BrN9O2S
Molecular Weight680.68 g/mol
Exact Mass679.21
IUPAC Name3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(C[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC(N)=O)s1
InChIInChI=1S/C31H38BrN9O2S/c1-18(2)31(30(43)40-12-10-34-11-13-40)9-8-20(16-31)14-26-35-17-24-27(32)39-41(28(24)36-26)22-5-6-23(29-38-37-19(3)44-29)21(15-22)4-7-25(33)42/h5-6,15,17-18,20,34H,4,7-14,16H2,1-3H3,(H2,33,42)/t20-,31+/m0/s1
InChIKeyOHBNWSRHHJYPEB-PKHCJMHPSA-N
XLogP4.24
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide?
The IUPAC name of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide (CID 159992046) is 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide is Cc1nnc(-c2ccc(-n3nc(Br)c4cnc(C[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC(N)=O)s1.
What is the InChIKey of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide?
The InChIKey is OHBNWSRHHJYPEB-PKHCJMHPSA-N. The full InChI is InChI=1S/C31H38BrN9O2S/c1-18(2)31(30(43)40-12-10-34-11-13-40)9-8-20(16-31)14-26-35-17-24-27(32)39-41(28(24)36-26)22-5-6-23(29-38-37-19(3)44-29)21(15-22)4-7-25(33)42/h5-6,15,17-18,20,34H,4,7-14,16H2,1-3H3,(H2,33,42)/t20-,31+/m0/s1.
What are the key properties of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide?
3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide has a molecular weight of 680.68 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]methyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 159992046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).