N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

C32H37N7O4 — CID 5327065

IUPACN-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1
InChIInChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)
InChIKeyLGTPGGBSDIEHKM-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.65
Rot. Bonds10

About N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 5327065) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID5327065
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC NameN-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1
InChIInChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)
InChIKeyLGTPGGBSDIEHKM-UHFFFAOYSA-N
XLogP4.65
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 5327065) is N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1.
What is the InChIKey of N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is LGTPGGBSDIEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37).
What are the key properties of N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 5327065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).