7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine

C22H20ClFN6 — CID 68898803

IUPAC7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(Cl)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN6/c1-12(13-4-7-16(24)8-5-13)25-22-26-19-10-15(23)6-9-17(19)21(28-22)27-20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1
InChIKeySIRFGIZBOARCQR-LBPRGKRZSA-N
MW422.90 g/mol
LogP5.94
Rot. Bonds6

About 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine

7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine (PubChem CID 68898803) has the molecular formula C22H20ClFN6 and a molecular weight of 422.90 g/mol. Its IUPAC name is 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
PubChem CID68898803
Molecular FormulaC22H20ClFN6
Molecular Weight422.90 g/mol
Exact Mass422.14
IUPAC Name7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(Cl)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN6/c1-12(13-4-7-16(24)8-5-13)25-22-26-19-10-15(23)6-9-17(19)21(28-22)27-20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1
InChIKeySIRFGIZBOARCQR-LBPRGKRZSA-N
XLogP5.94
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine (CID 68898803) is 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(Cl)cc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine?
The InChIKey is SIRFGIZBOARCQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClFN6/c1-12(13-4-7-16(24)8-5-13)25-22-26-19-10-15(23)6-9-17(19)21(28-22)27-20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1.
What are the key properties of 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine?
7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine has a molecular weight of 422.90 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 68898803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).