N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide

C20H26N6O2S — CID 16901000

IUPACN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)C(C)Oc3ccccc3)c2n1
InChIInChI=1S/C20H26N6O2S/c1-13(2)23-17-16-12-22-26(18(16)25-20(24-17)29-4)11-10-21-19(27)14(3)28-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)(H,23,24,25)
InChIKeyBRQMKKUEFCWWCL-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.95
Rot. Bonds9

About N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide (PubChem CID 16901000) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
PubChem CID16901000
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)C(C)Oc3ccccc3)c2n1
InChIInChI=1S/C20H26N6O2S/c1-13(2)23-17-16-12-22-26(18(16)25-20(24-17)29-4)11-10-21-19(27)14(3)28-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)(H,23,24,25)
InChIKeyBRQMKKUEFCWWCL-UHFFFAOYSA-N
XLogP2.95
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 16900951
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904384
2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903385
2-phenoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905118
N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 16904524
3-methoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904480
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466
4-fluoro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904496
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901061
3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904474

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide (CID 16901000) is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)C(C)Oc3ccccc3)c2n1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide?
The InChIKey is BRQMKKUEFCWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-13(2)23-17-16-12-22-26(18(16)25-20(24-17)29-4)11-10-21-19(27)14(3)28-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)(H,23,24,25).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide?
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide has a molecular weight of 414.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide is sourced from PubChem (CID 16901000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).