2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline

C24H32N6O3S — CID 167194570

IUPAC2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline
SMILESCCc1cc(-c2ccc(NS(=O)O)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C24H32N6O3S/c1-5-15-12-16(20-10-11-21(29-34(31)32)27-23(20)33-4)13-17-14-25-24(28-22(15)17)26-18-6-8-19(9-7-18)30(2)3/h10-14,18-19H,5-9H2,1-4H3,(H,27,29)(H,31,32)(H,25,26,28)
InChIKeyKZFOURGDUZJLAU-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.10
Rot. Bonds8

About 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline

2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline (PubChem CID 167194570) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline.

Molecular Properties

Compound Name2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline
PubChem CID167194570
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline
SMILESCCc1cc(-c2ccc(NS(=O)O)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C24H32N6O3S/c1-5-15-12-16(20-10-11-21(29-34(31)32)27-23(20)33-4)13-17-14-25-24(28-22(15)17)26-18-6-8-19(9-7-18)30(2)3/h10-14,18-19H,5-9H2,1-4H3,(H,27,29)(H,31,32)(H,25,26,28)
InChIKeyKZFOURGDUZJLAU-UHFFFAOYSA-N
XLogP4.10
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline?
The IUPAC name of 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline (CID 167194570) is 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline.
What is the SMILES notation for 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline?
The canonical SMILES for 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline is CCc1cc(-c2ccc(NS(=O)O)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline?
The InChIKey is KZFOURGDUZJLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-5-15-12-16(20-10-11-21(29-34(31)32)27-23(20)33-4)13-17-14-25-24(28-22(15)17)26-18-6-8-19(9-7-18)30(2)3/h10-14,18-19H,5-9H2,1-4H3,(H,27,29)(H,31,32)(H,25,26,28).
What are the key properties of 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline?
2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline has a molecular weight of 484.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline is sourced from PubChem (CID 167194570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).