2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C27H32N6OS — CID 16903385

IUPAC2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)C(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C27H32N6OS/c1-4-17-35-27-31-24(30-19(2)3)22-18-29-33(25(22)32-27)16-15-28-26(34)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,23H,4,15-17H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyFYVVQJMDBBTPPU-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.10
Rot. Bonds11

About 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16903385) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16903385
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Name2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCSc1nc(NC(C)C)c2cnn(CCNC(=O)C(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C27H32N6OS/c1-4-17-35-27-31-24(30-19(2)3)22-18-29-33(25(22)32-27)16-15-28-26(34)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,23H,4,15-17H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyFYVVQJMDBBTPPU-UHFFFAOYSA-N
XLogP5.10
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16903280
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903305
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 16903387
3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902110
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
CID 16901000
(Z)-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16903505
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904586
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
CID 16902138

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16903385) is 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCSc1nc(NC(C)C)c2cnn(CCNC(=O)C(c3ccccc3)c3ccccc3)c2n1.
What is the InChIKey of 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is FYVVQJMDBBTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-4-17-35-27-31-24(30-19(2)3)22-18-29-33(25(22)32-27)16-15-28-26(34)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,23H,4,15-17H2,1-3H3,(H,28,34)(H,30,31,32).
What are the key properties of 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 488.66 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16903385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).