N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide

C33H35N7O5 — CID 142498223

IUPACN-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NC(C)=O)c5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C33H35N7O5/c1-20(42)35-23-8-5-7-21(13-23)22-10-11-26-27(14-22)36-33(38-32(26)40-12-6-9-24(40)18-41)37-30-17-39(19-34-30)25-15-28(43-2)31(45-4)29(16-25)44-3/h5,7-8,10-11,13-17,19,24,41H,6,9,12,18H2,1-4H3,(H,35,42)(H,36,37,38)/t24-/m0/s1
InChIKeyYPHPPUVMDUJINC-DEOSSOPVSA-N
MW609.69 g/mol
LogP5.17
Rot. Bonds10

About N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide

N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide (PubChem CID 142498223) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide
PubChem CID142498223
Molecular FormulaC33H35N7O5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC NameN-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NC(C)=O)c5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C33H35N7O5/c1-20(42)35-23-8-5-7-21(13-23)22-10-11-26-27(14-22)36-33(38-32(26)40-12-6-9-24(40)18-41)37-30-17-39(19-34-30)25-15-28(43-2)31(45-4)29(16-25)44-3/h5,7-8,10-11,13-17,19,24,41H,6,9,12,18H2,1-4H3,(H,35,42)(H,36,37,38)/t24-/m0/s1
InChIKeyYPHPPUVMDUJINC-DEOSSOPVSA-N
XLogP5.17
TPSA135.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide (CID 142498223) is N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NC(C)=O)c5)cc4n3)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide?
The InChIKey is YPHPPUVMDUJINC-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H35N7O5/c1-20(42)35-23-8-5-7-21(13-23)22-10-11-26-27(14-22)36-33(38-32(26)40-12-6-9-24(40)18-41)37-30-17-39(19-34-30)25-15-28(43-2)31(45-4)29(16-25)44-3/h5,7-8,10-11,13-17,19,24,41H,6,9,12,18H2,1-4H3,(H,35,42)(H,36,37,38)/t24-/m0/s1.
What are the key properties of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide?
N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide has a molecular weight of 609.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]acetamide is sourced from PubChem (CID 142498223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).