N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine

C21H17N7 — CID 135281127

IUPACN-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine
SMILESC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)26-21-22-10-16-9-15(7-8-18(16)27-21)19-17-11-25-28-20(17)24-12-23-19/h2-13H,1H3,(H,22,26,27)(H,23,24,25,28)/t13-/m1/s1
InChIKeyKYPNKQIQCVXLPB-CYBMUJFWSA-N
MW367.42 g/mol
LogP4.14
Rot. Bonds4

About N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine

N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine (PubChem CID 135281127) has the molecular formula C21H17N7 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine
PubChem CID135281127
Molecular FormulaC21H17N7
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC NameN-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine
SMILESC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)26-21-22-10-16-9-15(7-8-18(16)27-21)19-17-11-25-28-20(17)24-12-23-19/h2-13H,1H3,(H,22,26,27)(H,23,24,25,28)/t13-/m1/s1
InChIKeyKYPNKQIQCVXLPB-CYBMUJFWSA-N
XLogP4.14
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine (CID 135281127) is N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine is C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine?
The InChIKey is KYPNKQIQCVXLPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)26-21-22-10-16-9-15(7-8-18(16)27-21)19-17-11-25-28-20(17)24-12-23-19/h2-13H,1H3,(H,22,26,27)(H,23,24,25,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine?
N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine has a molecular weight of 367.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine is sourced from PubChem (CID 135281127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).