4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine

C28H36N6 — CID 66904724

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine
SMILESCN1CCN([C@H]2CCCC[C@@H]2Nc2nc(N3CCc4ccccc4C3)c3ccccc3n2)CC1
InChIInChI=1S/C28H36N6/c1-32-16-18-33(19-17-32)26-13-7-6-12-25(26)30-28-29-24-11-5-4-10-23(24)27(31-28)34-15-14-21-8-2-3-9-22(21)20-34/h2-5,8-11,25-26H,6-7,12-20H2,1H3,(H,29,30,31)/t25-,26-/m0/s1
InChIKeyHHPNHIWTSPDAER-UIOOFZCWSA-N
MW456.64 g/mol
LogP4.16
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine (PubChem CID 66904724) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine
PubChem CID66904724
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine
SMILESCN1CCN([C@H]2CCCC[C@@H]2Nc2nc(N3CCc4ccccc4C3)c3ccccc3n2)CC1
InChIInChI=1S/C28H36N6/c1-32-16-18-33(19-17-32)26-13-7-6-12-25(26)30-28-29-24-11-5-4-10-23(24)27(31-28)34-15-14-21-8-2-3-9-22(21)20-34/h2-5,8-11,25-26H,6-7,12-20H2,1H3,(H,29,30,31)/t25-,26-/m0/s1
InChIKeyHHPNHIWTSPDAER-UIOOFZCWSA-N
XLogP4.16
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine (CID 66904724) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine is CN1CCN([C@H]2CCCC[C@@H]2Nc2nc(N3CCc4ccccc4C3)c3ccccc3n2)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine?
The InChIKey is HHPNHIWTSPDAER-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H36N6/c1-32-16-18-33(19-17-32)26-13-7-6-12-25(26)30-28-29-24-11-5-4-10-23(24)27(31-28)34-15-14-21-8-2-3-9-22(21)20-34/h2-5,8-11,25-26H,6-7,12-20H2,1H3,(H,29,30,31)/t25-,26-/m0/s1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine has a molecular weight of 456.64 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S,2S)-2-(4-methylpiperazin-1-yl)cyclohexyl]quinazolin-2-amine is sourced from PubChem (CID 66904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).