5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine

C18H20N8S — CID 95720338

IUPAC5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCCCc1nc(N[C@@H](c2ccccc2)c2nnc(N)s2)c2cnn(C)c2n1
InChIInChI=1S/C18H20N8S/c1-3-7-13-21-15(12-10-20-26(2)16(12)22-13)23-14(11-8-5-4-6-9-11)17-24-25-18(19)27-17/h4-6,8-10,14H,3,7H2,1-2H3,(H2,19,25)(H,21,22,23)/t14-/m0/s1
InChIKeyFSYMWHXAWNBUDU-AWEZNQCLSA-N
MW380.48 g/mol
LogP2.95
Rot. Bonds6

About 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine

5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 95720338) has the molecular formula C18H20N8S and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID95720338
Molecular FormulaC18H20N8S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCCCc1nc(N[C@@H](c2ccccc2)c2nnc(N)s2)c2cnn(C)c2n1
InChIInChI=1S/C18H20N8S/c1-3-7-13-21-15(12-10-20-26(2)16(12)22-13)23-14(11-8-5-4-6-9-11)17-24-25-18(19)27-17/h4-6,8-10,14H,3,7H2,1-2H3,(H2,19,25)(H,21,22,23)/t14-/m0/s1
InChIKeyFSYMWHXAWNBUDU-AWEZNQCLSA-N
XLogP2.95
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine (CID 95720338) is 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine is CCCc1nc(N[C@@H](c2ccccc2)c2nnc(N)s2)c2cnn(C)c2n1.
What is the InChIKey of 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FSYMWHXAWNBUDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N8S/c1-3-7-13-21-15(12-10-20-26(2)16(12)22-13)23-14(11-8-5-4-6-9-11)17-24-25-18(19)27-17/h4-6,8-10,14H,3,7H2,1-2H3,(H2,19,25)(H,21,22,23)/t14-/m0/s1.
What are the key properties of 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine?
5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 380.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-phenylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 95720338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).