N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine

C30H30F3N9 — CID 177142131

IUPACN-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine
SMILESCCc1ncnc(C2CC2)c1-c1nc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3CC)cc2)C2CC2)c2[nH]cnc2n1
InChIInChI=1S/C30H30F3N9/c1-3-21-23(24(18-9-10-18)35-15-34-21)26-39-27-25(36-16-37-27)29(40-26)42(20-11-12-20)13-17-5-7-19(8-6-17)28-38-22(30(31,32)33)14-41(28)4-2/h5-8,14-16,18,20H,3-4,9-13H2,1-2H3,(H,36,37,39,40)
InChIKeyCZHAZFUFLRXPAW-UHFFFAOYSA-N
MW573.63 g/mol
LogP6.32
Rot. Bonds9

About N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine

N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine (PubChem CID 177142131) has the molecular formula C30H30F3N9 and a molecular weight of 573.63 g/mol. Its IUPAC name is N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine
PubChem CID177142131
Molecular FormulaC30H30F3N9
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC NameN-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine
SMILESCCc1ncnc(C2CC2)c1-c1nc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3CC)cc2)C2CC2)c2[nH]cnc2n1
InChIInChI=1S/C30H30F3N9/c1-3-21-23(24(18-9-10-18)35-15-34-21)26-39-27-25(36-16-37-27)29(40-26)42(20-11-12-20)13-17-5-7-19(8-6-17)28-38-22(30(31,32)33)14-41(28)4-2/h5-8,14-16,18,20H,3-4,9-13H2,1-2H3,(H,36,37,39,40)
InChIKeyCZHAZFUFLRXPAW-UHFFFAOYSA-N
XLogP6.32
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine?
The IUPAC name of N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine (CID 177142131) is N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine is CCc1ncnc(C2CC2)c1-c1nc(N(Cc2ccc(-c3nc(C(F)(F)F)cn3CC)cc2)C2CC2)c2[nH]cnc2n1.
What is the InChIKey of N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine?
The InChIKey is CZHAZFUFLRXPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9/c1-3-21-23(24(18-9-10-18)35-15-34-21)26-39-27-25(36-16-37-27)29(40-26)42(20-11-12-20)13-17-5-7-19(8-6-17)28-38-22(30(31,32)33)14-41(28)4-2/h5-8,14-16,18,20H,3-4,9-13H2,1-2H3,(H,36,37,39,40).
What are the key properties of N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine?
N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine has a molecular weight of 573.63 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 177142131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).