4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C23H21N5O — CID 56640484

IUPAC4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc4ccccc4c3)ncnc12
InChIInChI=1S/C23H21N5O/c24-22(29)17-6-3-7-18-21(17)26-13-27-23(18)28-20-12-25-11-19(20)16-9-8-14-4-1-2-5-15(14)10-16/h1-10,13,19-20,25H,11-12H2,(H2,24,29)(H,26,27,28)/t19-,20+/m0/s1
InChIKeyDUXWIAQKDHCMJG-VQTJNVASSA-N
MW383.46 g/mol
LogP3.05
Rot. Bonds4

About 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 56640484) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID56640484
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc4ccccc4c3)ncnc12
InChIInChI=1S/C23H21N5O/c24-22(29)17-6-3-7-18-21(17)26-13-27-23(18)28-20-12-25-11-19(20)16-9-8-14-4-1-2-5-15(14)10-16/h1-10,13,19-20,25H,11-12H2,(H2,24,29)(H,26,27,28)/t19-,20+/m0/s1
InChIKeyDUXWIAQKDHCMJG-VQTJNVASSA-N
XLogP3.05
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 56640484) is 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc4ccccc4c3)ncnc12.
What is the InChIKey of 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is DUXWIAQKDHCMJG-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21N5O/c24-22(29)17-6-3-7-18-21(17)26-13-27-23(18)28-20-12-25-11-19(20)16-9-8-14-4-1-2-5-15(14)10-16/h1-10,13,19-20,25H,11-12H2,(H2,24,29)(H,26,27,28)/t19-,20+/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-naphthalen-2-ylpyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 56640484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).