2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid

C23H21N5O4 — CID 150679500

IUPAC2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIInChI=1S/C23H21N5O4/c1-2-20(29)25-17-7-5-14(6-8-17)21(30)28-10-9-18(13-28)26-23-24-12-16-4-3-15(22(31)32)11-19(16)27-23/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,31,32)(H,24,26,27)/t18-/m1/s1
InChIKeyJHOPNXSGIJWALX-GOSISDBHSA-N
MW431.45 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid

2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid (PubChem CID 150679500) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid
PubChem CID150679500
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIInChI=1S/C23H21N5O4/c1-2-20(29)25-17-7-5-14(6-8-17)21(30)28-10-9-18(13-28)26-23-24-12-16-4-3-15(22(31)32)11-19(16)27-23/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,31,32)(H,24,26,27)/t18-/m1/s1
InChIKeyJHOPNXSGIJWALX-GOSISDBHSA-N
XLogP2.78
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid?
The IUPAC name of 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid (CID 150679500) is 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1.
What is the InChIKey of 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid?
The InChIKey is JHOPNXSGIJWALX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-20(29)25-17-7-5-14(6-8-17)21(30)28-10-9-18(13-28)26-23-24-12-16-4-3-15(22(31)32)11-19(16)27-23/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,31,32)(H,24,26,27)/t18-/m1/s1.
What are the key properties of 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid?
2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[4-(prop-2-enoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 150679500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).