4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C20H21N5O2 — CID 66714935

IUPAC4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc([C@H]2CNC[C@@H]2Nc2ncnc3c(C(N)=O)cccc23)cc1
InChIInChI=1S/C20H21N5O2/c1-27-13-7-5-12(6-8-13)16-9-22-10-17(16)25-20-15-4-2-3-14(19(21)26)18(15)23-11-24-20/h2-8,11,16-17,22H,9-10H2,1H3,(H2,21,26)(H,23,24,25)/t16-,17+/m1/s1
InChIKeyFBUQDWDKAFQWOQ-SJORKVTESA-N
MW363.42 g/mol
LogP1.90
Rot. Bonds5

About 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 66714935) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID66714935
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc([C@H]2CNC[C@@H]2Nc2ncnc3c(C(N)=O)cccc23)cc1
InChIInChI=1S/C20H21N5O2/c1-27-13-7-5-12(6-8-13)16-9-22-10-17(16)25-20-15-4-2-3-14(19(21)26)18(15)23-11-24-20/h2-8,11,16-17,22H,9-10H2,1H3,(H2,21,26)(H,23,24,25)/t16-,17+/m1/s1
InChIKeyFBUQDWDKAFQWOQ-SJORKVTESA-N
XLogP1.90
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 66714935) is 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is COc1ccc([C@H]2CNC[C@@H]2Nc2ncnc3c(C(N)=O)cccc23)cc1.
What is the InChIKey of 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is FBUQDWDKAFQWOQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-13-7-5-12(6-8-13)16-9-22-10-17(16)25-20-15-4-2-3-14(19(21)26)18(15)23-11-24-20/h2-8,11,16-17,22H,9-10H2,1H3,(H2,21,26)(H,23,24,25)/t16-,17+/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66714935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).