6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

C18H17ClFN5O — CID 66763074

IUPAC6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1ncnc2c(C(N)=O)cc(Cl)cc12)c1cccc(F)c1
InChIInChI=1S/C18H17ClFN5O/c1-22-8-15(10-3-2-4-12(20)5-10)25-18-14-7-11(19)6-13(17(21)26)16(14)23-9-24-18/h2-7,9,15,22H,8H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
InChIKeyNKFAPWMJVXBXHU-OAHLLOKOSA-N
MW373.82 g/mol
LogP2.89
Rot. Bonds6

About 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763074) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763074
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1ncnc2c(C(N)=O)cc(Cl)cc12)c1cccc(F)c1
InChIInChI=1S/C18H17ClFN5O/c1-22-8-15(10-3-2-4-12(20)5-10)25-18-14-7-11(19)6-13(17(21)26)16(14)23-9-24-18/h2-7,9,15,22H,8H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
InChIKeyNKFAPWMJVXBXHU-OAHLLOKOSA-N
XLogP2.89
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (CID 66763074) is 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(Cl)cc12)c1cccc(F)c1.
What is the InChIKey of 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is NKFAPWMJVXBXHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-22-8-15(10-3-2-4-12(20)5-10)25-18-14-7-11(19)6-13(17(21)26)16(14)23-9-24-18/h2-7,9,15,22H,8H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1.
What are the key properties of 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 373.82 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).