N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

C22H20Cl2FN7 — CID 134440030

IUPACN-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1Cl
InChIInChI=1S/C22H20Cl2FN7/c1-12-19(23)13(2)32(29-12)18-9-17(26-11-27-18)28-22-20(24)21(15-5-7-16(25)8-6-15)31(30-22)10-14-3-4-14/h5-9,11,14H,3-4,10H2,1-2H3,(H,26,27,28,30)
InChIKeyWOOGILFWUWOPSM-UHFFFAOYSA-N
MW472.36 g/mol
LogP5.74
Rot. Bonds6

About N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 134440030) has the molecular formula C22H20Cl2FN7 and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID134440030
Molecular FormulaC22H20Cl2FN7
Molecular Weight472.36 g/mol
Exact Mass471.11
IUPAC NameN-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1Cl
InChIInChI=1S/C22H20Cl2FN7/c1-12-19(23)13(2)32(29-12)18-9-17(26-11-27-18)28-22-20(24)21(15-5-7-16(25)8-6-15)31(30-22)10-14-3-4-14/h5-9,11,14H,3-4,10H2,1-2H3,(H,26,27,28,30)
InChIKeyWOOGILFWUWOPSM-UHFFFAOYSA-N
XLogP5.74
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (CID 134440030) is N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is Cc1nn(-c2cc(Nc3nn(CC4CC4)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1Cl.
What is the InChIKey of N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is WOOGILFWUWOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN7/c1-12-19(23)13(2)32(29-12)18-9-17(26-11-27-18)28-22-20(24)21(15-5-7-16(25)8-6-15)31(30-22)10-14-3-4-14/h5-9,11,14H,3-4,10H2,1-2H3,(H,26,27,28,30).
What are the key properties of N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 472.36 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 134440030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).