N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine

C25H28Cl2N6 — CID 10121398

IUPACN-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
SMILESClc1ccc(-c2nc(C3CCNCC3)n(CC3CC3)c2-c2ccnc(NC3CC3)n2)cc1Cl
InChIInChI=1S/C25H28Cl2N6/c26-19-6-3-17(13-20(19)27)22-23(21-9-12-29-25(31-21)30-18-4-5-18)33(14-15-1-2-15)24(32-22)16-7-10-28-11-8-16/h3,6,9,12-13,15-16,18,28H,1-2,4-5,7-8,10-11,14H2,(H,29,30,31)
InChIKeyLEBUIIOIAZZMPQ-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.77
Rot. Bonds7

About N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine

N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine (PubChem CID 10121398) has the molecular formula C25H28Cl2N6 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
PubChem CID10121398
Molecular FormulaC25H28Cl2N6
Molecular Weight483.45 g/mol
Exact Mass482.18
IUPAC NameN-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
SMILESClc1ccc(-c2nc(C3CCNCC3)n(CC3CC3)c2-c2ccnc(NC3CC3)n2)cc1Cl
InChIInChI=1S/C25H28Cl2N6/c26-19-6-3-17(13-20(19)27)22-23(21-9-12-29-25(31-21)30-18-4-5-18)33(14-15-1-2-15)24(32-22)16-7-10-28-11-8-16/h3,6,9,12-13,15-16,18,28H,1-2,4-5,7-8,10-11,14H2,(H,29,30,31)
InChIKeyLEBUIIOIAZZMPQ-UHFFFAOYSA-N
XLogP5.77
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine (CID 10121398) is N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine is Clc1ccc(-c2nc(C3CCNCC3)n(CC3CC3)c2-c2ccnc(NC3CC3)n2)cc1Cl.
What is the InChIKey of N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The InChIKey is LEBUIIOIAZZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6/c26-19-6-3-17(13-20(19)27)22-23(21-9-12-29-25(31-21)30-18-4-5-18)33(14-15-1-2-15)24(32-22)16-7-10-28-11-8-16/h3,6,9,12-13,15-16,18,28H,1-2,4-5,7-8,10-11,14H2,(H,29,30,31).
What are the key properties of N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine has a molecular weight of 483.45 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 10121398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).