N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide

C34H30F2N4O3 — CID 57434867

IUPACN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide
SMILESCOc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5ccc(F)cc5F)C5CC5)c4)cc23)c(OC)c1
InChIInChI=1S/C34H30F2N4O3/c1-42-27-11-6-24(32(17-27)43-2)18-37-33-29-15-23(7-13-31(29)38-20-39-33)22-5-3-4-21(14-22)19-40(26-9-10-26)34(41)28-12-8-25(35)16-30(28)36/h3-8,11-17,20,26H,9-10,18-19H2,1-2H3,(H,37,38,39)
InChIKeyIOUXSDKSNKOUHL-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.01
Rot. Bonds10

About N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide

N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide (PubChem CID 57434867) has the molecular formula C34H30F2N4O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide
PubChem CID57434867
Molecular FormulaC34H30F2N4O3
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC NameN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide
SMILESCOc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5ccc(F)cc5F)C5CC5)c4)cc23)c(OC)c1
InChIInChI=1S/C34H30F2N4O3/c1-42-27-11-6-24(32(17-27)43-2)18-37-33-29-15-23(7-13-31(29)38-20-39-33)22-5-3-4-21(14-22)19-40(26-9-10-26)34(41)28-12-8-25(35)16-30(28)36/h3-8,11-17,20,26H,9-10,18-19H2,1-2H3,(H,37,38,39)
InChIKeyIOUXSDKSNKOUHL-UHFFFAOYSA-N
XLogP7.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide (CID 57434867) is N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide is COc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5ccc(F)cc5F)C5CC5)c4)cc23)c(OC)c1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide?
The InChIKey is IOUXSDKSNKOUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O3/c1-42-27-11-6-24(32(17-27)43-2)18-37-33-29-15-23(7-13-31(29)38-20-39-33)22-5-3-4-21(14-22)19-40(26-9-10-26)34(41)28-12-8-25(35)16-30(28)36/h3-8,11-17,20,26H,9-10,18-19H2,1-2H3,(H,37,38,39).
What are the key properties of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide?
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide has a molecular weight of 580.64 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 57434867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).