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

C30H35BrN10OS — CID 150104835

IUPAC3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC#N)s1
InChIInChI=1S/C30H35BrN10OS/c1-18(2)30(28(42)40-13-11-33-12-14-40)9-8-21(16-30)35-29-34-17-24-25(31)39-41(26(24)36-29)22-6-7-23(20(15-22)5-4-10-32)27-38-37-19(3)43-27/h6-7,15,17-18,21,33H,4-5,8-9,11-14,16H2,1-3H3,(H,34,35,36)/t21-,30-/m1/s1
InChIKeyDWAHLCQMTLQEAZ-IIMAJNMQSA-N
MW663.65 g/mol
LogP4.90
Rot. Bonds8

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

3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile (PubChem CID 150104835) has the molecular formula C30H35BrN10OS and a molecular weight of 663.65 g/mol. Its IUPAC name is 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile
PubChem CID150104835
Molecular FormulaC30H35BrN10OS
Molecular Weight663.65 g/mol
Exact Mass662.19
IUPAC Name3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC#N)s1
InChIInChI=1S/C30H35BrN10OS/c1-18(2)30(28(42)40-13-11-33-12-14-40)9-8-21(16-30)35-29-34-17-24-25(31)39-41(26(24)36-29)22-6-7-23(20(15-22)5-4-10-32)27-38-37-19(3)43-27/h6-7,15,17-18,21,33H,4-5,8-9,11-14,16H2,1-3H3,(H,34,35,36)/t21-,30-/m1/s1
InChIKeyDWAHLCQMTLQEAZ-IIMAJNMQSA-N
XLogP4.90
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile 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]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile?
The IUPAC name of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile (CID 150104835) is 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile.
What is the SMILES notation for 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile?
The canonical SMILES for 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile is Cc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@](C(=O)N6CCNCC6)(C(C)C)C5)nc43)cc2CCC#N)s1.
What is the InChIKey of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile?
The InChIKey is DWAHLCQMTLQEAZ-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H35BrN10OS/c1-18(2)30(28(42)40-13-11-33-12-14-40)9-8-21(16-30)35-29-34-17-24-25(31)39-41(26(24)36-29)22-6-7-23(20(15-22)5-4-10-32)27-38-37-19(3)43-27/h6-7,15,17-18,21,33H,4-5,8-9,11-14,16H2,1-3H3,(H,34,35,36)/t21-,30-/m1/s1.
What are the key properties of 3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile?
3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile has a molecular weight of 663.65 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile is sourced from PubChem (CID 150104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).