N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide

C27H30N6O2S — CID 16904230

IUPACN-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide
SMILESCCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(-c4ccccc4)cc3)c2n1
InChIInChI=1S/C27H30N6O2S/c1-2-18-36-27-30-24(32-14-16-35-17-15-32)23-19-29-33(25(23)31-27)13-12-28-26(34)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,19H,2,12-18H2,1H3,(H,28,34)
InChIKeyAAJFAJYDRZUIFT-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.26
Rot. Bonds9

About N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide

N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide (PubChem CID 16904230) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide
PubChem CID16904230
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC NameN-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide
SMILESCCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(-c4ccccc4)cc3)c2n1
InChIInChI=1S/C27H30N6O2S/c1-2-18-36-27-30-24(32-14-16-35-17-15-32)23-19-29-33(25(23)31-27)13-12-28-26(34)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,19H,2,12-18H2,1H3,(H,28,34)
InChIKeyAAJFAJYDRZUIFT-UHFFFAOYSA-N
XLogP4.26
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide
CID 16904264
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904154
2,2-dimethyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904157
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16904162
2-(3-methylphenyl)-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16904259
3-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904158
2-ethoxy-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16904173
2-(2-methylphenoxy)-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16904245
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16903095
2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
CID 16904219
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 16903023

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide (CID 16904230) is N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide is CCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(-c4ccccc4)cc3)c2n1.
What is the InChIKey of N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide?
The InChIKey is AAJFAJYDRZUIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-2-18-36-27-30-24(32-14-16-35-17-15-32)23-19-29-33(25(23)31-27)13-12-28-26(34)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,19H,2,12-18H2,1H3,(H,28,34).
What are the key properties of N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide?
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide has a molecular weight of 502.64 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide is sourced from PubChem (CID 16904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).