4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile

C27H29N7 — CID 18516938

IUPAC4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile
SMILESCCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIInChI=1S/C27H29N7/c1-4-24-30-14-16-34(24)15-13-19-5-11-23(12-6-19)32-26-31-18-21(17-28)25(33-26)20-7-9-22(10-8-20)27(2,3)29/h5-12,14,16,18H,4,13,15,29H2,1-3H3,(H,31,32,33)
InChIKeyMZMVWIRLRMOWQJ-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.95
Rot. Bonds8

About 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile

4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile (PubChem CID 18516938) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile
PubChem CID18516938
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile
SMILESCCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIInChI=1S/C27H29N7/c1-4-24-30-14-16-34(24)15-13-19-5-11-23(12-6-19)32-26-31-18-21(17-28)25(33-26)20-7-9-22(10-8-20)27(2,3)29/h5-12,14,16,18H,4,13,15,29H2,1-3H3,(H,31,32,33)
InChIKeyMZMVWIRLRMOWQJ-UHFFFAOYSA-N
XLogP4.95
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile (CID 18516938) is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile is CCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)N)cc3)n2)cc1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile?
The InChIKey is MZMVWIRLRMOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-4-24-30-14-16-34(24)15-13-19-5-11-23(12-6-19)32-26-31-18-21(17-28)25(33-26)20-7-9-22(10-8-20)27(2,3)29/h5-12,14,16,18H,4,13,15,29H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile?
4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile has a molecular weight of 451.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 18516938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).