2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine

C23H26ClFN6 — CID 142474310

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(N3CCNCC3)cccc12)C1CC1
InChIInChI=1S/C23H26ClFN6/c1-14(15-5-6-15)27-22-17-3-2-4-20(31-11-9-26-10-12-31)21(17)29-23(30-22)28-16-7-8-19(25)18(24)13-16/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H2,27,28,29,30)/t14-/m1/s1
InChIKeyBTVBGFYNKWIOQI-CQSZACIVSA-N
MW440.95 g/mol
LogP4.79
Rot. Bonds6

About 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine (PubChem CID 142474310) has the molecular formula C23H26ClFN6 and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine
PubChem CID142474310
Molecular FormulaC23H26ClFN6
Molecular Weight440.95 g/mol
Exact Mass440.19
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(N3CCNCC3)cccc12)C1CC1
InChIInChI=1S/C23H26ClFN6/c1-14(15-5-6-15)27-22-17-3-2-4-20(31-11-9-26-10-12-31)21(17)29-23(30-22)28-16-7-8-19(25)18(24)13-16/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H2,27,28,29,30)/t14-/m1/s1
InChIKeyBTVBGFYNKWIOQI-CQSZACIVSA-N
XLogP4.79
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine (CID 142474310) is 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine is C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(N3CCNCC3)cccc12)C1CC1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine?
The InChIKey is BTVBGFYNKWIOQI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26ClFN6/c1-14(15-5-6-15)27-22-17-3-2-4-20(31-11-9-26-10-12-31)21(17)29-23(30-22)28-16-7-8-19(25)18(24)13-16/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H2,27,28,29,30)/t14-/m1/s1.
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine has a molecular weight of 440.95 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]-8-piperazin-1-ylquinazoline-2,4-diamine is sourced from PubChem (CID 142474310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).