5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C23H28ClFN8 — CID 11476947

IUPAC5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(N2CCN(C)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H28ClFN8/c1-14(15-5-7-17(25)8-6-15)26-23-28-21(27-19-13-18(30-31-19)16-3-4-16)20(24)22(29-23)33-11-9-32(2)10-12-33/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H3,26,27,28,29,30,31)/t14-/m0/s1
InChIKeyMHCZGXGSJDBSND-AWEZNQCLSA-N
MW470.98 g/mol
LogP4.54
Rot. Bonds7

About 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 11476947) has the molecular formula C23H28ClFN8 and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID11476947
Molecular FormulaC23H28ClFN8
Molecular Weight470.98 g/mol
Exact Mass470.21
IUPAC Name5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(N2CCN(C)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C23H28ClFN8/c1-14(15-5-7-17(25)8-6-15)26-23-28-21(27-19-13-18(30-31-19)16-3-4-16)20(24)22(29-23)33-11-9-32(2)10-12-33/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H3,26,27,28,29,30,31)/t14-/m0/s1
InChIKeyMHCZGXGSJDBSND-AWEZNQCLSA-N
XLogP4.54
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 11476947) is 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(N2CCN(C)CC2)n1)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is MHCZGXGSJDBSND-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28ClFN8/c1-14(15-5-7-17(25)8-6-15)26-23-28-21(27-19-13-18(30-31-19)16-3-4-16)20(24)22(29-23)33-11-9-32(2)10-12-33/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H3,26,27,28,29,30,31)/t14-/m0/s1.
What are the key properties of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 470.98 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11476947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).