N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine

C20H27N7 — CID 135397887

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
SMILESC[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2ccccc2n1
InChIInChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
InChIKeyNPABSCSMTWXIFP-CYBMUJFWSA-N
MW365.49 g/mol
LogP3.19
Rot. Bonds3

About N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine

N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine (PubChem CID 135397887) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
PubChem CID135397887
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
SMILESC[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2ccccc2n1
InChIInChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
InChIKeyNPABSCSMTWXIFP-CYBMUJFWSA-N
XLogP3.19
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine (CID 135397887) is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine is C[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2ccccc2n1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine?
The InChIKey is NPABSCSMTWXIFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1.
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine?
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine has a molecular weight of 365.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 135397887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).