N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C30H30F2N6O3 — CID 54004639

IUPACN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C30H30F2N6O3/c1-30(28(39)34-14-18-2-3-18)16-40-27(41-17-30)26-37-24(20-6-10-22(32)11-7-20)25(38-26)23-12-13-33-29(36-23)35-15-19-4-8-21(31)9-5-19/h4-13,18,27H,2-3,14-17H2,1H3,(H,34,39)(H,37,38)(H,33,35,36)
InChIKeyKNZCXENTPBXEKD-UHFFFAOYSA-N
MW560.61 g/mol
LogP5.00
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54004639) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54004639
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C30H30F2N6O3/c1-30(28(39)34-14-18-2-3-18)16-40-27(41-17-30)26-37-24(20-6-10-22(32)11-7-20)25(38-26)23-12-13-33-29(36-23)35-15-19-4-8-21(31)9-5-19/h4-13,18,27H,2-3,14-17H2,1H3,(H,34,39)(H,37,38)(H,33,35,36)
InChIKeyKNZCXENTPBXEKD-UHFFFAOYSA-N
XLogP5.00
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54004639) is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is KNZCXENTPBXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-30(28(39)34-14-18-2-3-18)16-40-27(41-17-30)26-37-24(20-6-10-22(32)11-7-20)25(38-26)23-12-13-33-29(36-23)35-15-19-4-8-21(31)9-5-19/h4-13,18,27H,2-3,14-17H2,1H3,(H,34,39)(H,37,38)(H,33,35,36).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54004639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).