4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine

C27H33ClN8O — CID 162652345

IUPAC4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C27H33ClN8O/c1-4-35(5-2)18-24-25(26(33-37-24)20-7-6-8-21(28)13-20)23-9-11-29-27(32-23)31-22-10-12-36(17-22)16-19-14-30-34(3)15-19/h6-9,11,13-15,22H,4-5,10,12,16-18H2,1-3H3,(H,29,31,32)/t22-/m1/s1
InChIKeyNZKGFCCPTABJCB-JOCHJYFZSA-N
MW521.07 g/mol
LogP4.71
Rot. Bonds10

About 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine

4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 162652345) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID162652345
Molecular FormulaC27H33ClN8O
Molecular Weight521.07 g/mol
Exact Mass520.25
IUPAC Name4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C27H33ClN8O/c1-4-35(5-2)18-24-25(26(33-37-24)20-7-6-8-21(28)13-20)23-9-11-29-27(32-23)31-22-10-12-36(17-22)16-19-14-30-34(3)15-19/h6-9,11,13-15,22H,4-5,10,12,16-18H2,1-3H3,(H,29,31,32)/t22-/m1/s1
InChIKeyNZKGFCCPTABJCB-JOCHJYFZSA-N
XLogP4.71
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 162652345) is 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(Cc3cnn(C)c3)C2)n1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is NZKGFCCPTABJCB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-4-35(5-2)18-24-25(26(33-37-24)20-7-6-8-21(28)13-20)23-9-11-29-27(32-23)31-22-10-12-36(17-22)16-19-14-30-34(3)15-19/h6-9,11,13-15,22H,4-5,10,12,16-18H2,1-3H3,(H,29,31,32)/t22-/m1/s1.
What are the key properties of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 521.07 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162652345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).