N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide

C34H31F3N6O3S — CID 146510871

IUPACN-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide
SMILES[H]/N=C1/c2cc(OC)c(OC)cc2NC(SCc2ccc(C(F)(F)F)cc2)N1CCNC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
InChIInChI=1S/C34H31F3N6O3S/c1-45-29-16-25-27(17-30(29)46-2)42-33(47-19-20-5-8-24(9-6-20)34(35,36)37)43(31(25)38)13-12-40-32(44)28-15-23-14-21(7-10-26(23)41-28)22-4-3-11-39-18-22/h3-11,14-18,33,38,41-42H,12-13,19H2,1-2H3,(H,40,44)/b38-31-
InChIKeyQFDVRSLQAJHANN-NXKIGICWSA-N
MW660.72 g/mol
LogP6.97
Rot. Bonds10

About N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide

N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide (PubChem CID 146510871) has the molecular formula C34H31F3N6O3S and a molecular weight of 660.72 g/mol. Its IUPAC name is N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide
PubChem CID146510871
Molecular FormulaC34H31F3N6O3S
Molecular Weight660.72 g/mol
Exact Mass660.21
IUPAC NameN-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide
SMILES[H]/N=C1/c2cc(OC)c(OC)cc2NC(SCc2ccc(C(F)(F)F)cc2)N1CCNC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
InChIInChI=1S/C34H31F3N6O3S/c1-45-29-16-25-27(17-30(29)46-2)42-33(47-19-20-5-8-24(9-6-20)34(35,36)37)43(31(25)38)13-12-40-32(44)28-15-23-14-21(7-10-26(23)41-28)22-4-3-11-39-18-22/h3-11,14-18,33,38,41-42H,12-13,19H2,1-2H3,(H,40,44)/b38-31-
InChIKeyQFDVRSLQAJHANN-NXKIGICWSA-N
XLogP6.97
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide (CID 146510871) is N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide is [H]/N=C1/c2cc(OC)c(OC)cc2NC(SCc2ccc(C(F)(F)F)cc2)N1CCNC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1.
What is the InChIKey of N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide?
The InChIKey is QFDVRSLQAJHANN-NXKIGICWSA-N. The full InChI is InChI=1S/C34H31F3N6O3S/c1-45-29-16-25-27(17-30(29)46-2)42-33(47-19-20-5-8-24(9-6-20)34(35,36)37)43(31(25)38)13-12-40-32(44)28-15-23-14-21(7-10-26(23)41-28)22-4-3-11-39-18-22/h3-11,14-18,33,38,41-42H,12-13,19H2,1-2H3,(H,40,44)/b38-31-.
What are the key properties of N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide?
N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide has a molecular weight of 660.72 g/mol, XLogP of 6.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 146510871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).