4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C23H35N7O — CID 67718035

IUPAC4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCN1CCN(CCNc2nc(NCC3CCC(C(N)=O)CC3)nc3ccccc23)CC1
InChIInChI=1S/C23H35N7O/c1-29-12-14-30(15-13-29)11-10-25-22-19-4-2-3-5-20(19)27-23(28-22)26-16-17-6-8-18(9-7-17)21(24)31/h2-5,17-18H,6-16H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyWVVOHJIKMQBAMQ-UHFFFAOYSA-N
MW425.58 g/mol
LogP1.99
Rot. Bonds8

About 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 67718035) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID67718035
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCN1CCN(CCNc2nc(NCC3CCC(C(N)=O)CC3)nc3ccccc23)CC1
InChIInChI=1S/C23H35N7O/c1-29-12-14-30(15-13-29)11-10-25-22-19-4-2-3-5-20(19)27-23(28-22)26-16-17-6-8-18(9-7-17)21(24)31/h2-5,17-18H,6-16H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyWVVOHJIKMQBAMQ-UHFFFAOYSA-N
XLogP1.99
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 67718035) is 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide is CN1CCN(CCNc2nc(NCC3CCC(C(N)=O)CC3)nc3ccccc23)CC1.
What is the InChIKey of 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is WVVOHJIKMQBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-29-12-14-30(15-13-29)11-10-25-22-19-4-2-3-5-20(19)27-23(28-22)26-16-17-6-8-18(9-7-17)21(24)31/h2-5,17-18H,6-16H2,1H3,(H2,24,31)(H2,25,26,27,28).
What are the key properties of 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67718035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).