N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane

C29H41FN4OS — CID 143376372

IUPACN-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane
SMILESC=COCC.CC.CCCC(CCC)c1nc(-c2ccccc2F)c(-c2ccnc(NC3CC3)n2)s1
InChIInChI=1S/C23H27FN4S.C4H8O.C2H6/c1-3-7-15(8-4-2)22-28-20(17-9-5-6-10-18(17)24)21(29-22)19-13-14-25-23(27-19)26-16-11-12-16;1-3-5-4-2;1-2/h5-6,9-10,13-16H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27);3H,1,4H2,2H3;1-2H3
InChIKeyFMVRAQVOKNOQDP-UHFFFAOYSA-N
MW512.74 g/mol
LogP8.86
Rot. Bonds11

About N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane

N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane (PubChem CID 143376372) has the molecular formula C29H41FN4OS and a molecular weight of 512.74 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane
PubChem CID143376372
Molecular FormulaC29H41FN4OS
Molecular Weight512.74 g/mol
Exact Mass512.30
IUPAC NameN-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane
SMILESC=COCC.CC.CCCC(CCC)c1nc(-c2ccccc2F)c(-c2ccnc(NC3CC3)n2)s1
InChIInChI=1S/C23H27FN4S.C4H8O.C2H6/c1-3-7-15(8-4-2)22-28-20(17-9-5-6-10-18(17)24)21(29-22)19-13-14-25-23(27-19)26-16-11-12-16;1-3-5-4-2;1-2/h5-6,9-10,13-16H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27);3H,1,4H2,2H3;1-2H3
InChIKeyFMVRAQVOKNOQDP-UHFFFAOYSA-N
XLogP8.86
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane?
The IUPAC name of N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane (CID 143376372) is N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane.
What is the SMILES notation for N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane?
The canonical SMILES for N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane is C=COCC.CC.CCCC(CCC)c1nc(-c2ccccc2F)c(-c2ccnc(NC3CC3)n2)s1.
What is the InChIKey of N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane?
The InChIKey is FMVRAQVOKNOQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4S.C4H8O.C2H6/c1-3-7-15(8-4-2)22-28-20(17-9-5-6-10-18(17)24)21(29-22)19-13-14-25-23(27-19)26-16-11-12-16;1-3-5-4-2;1-2/h5-6,9-10,13-16H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27);3H,1,4H2,2H3;1-2H3.
What are the key properties of N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane?
N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane has a molecular weight of 512.74 g/mol, XLogP of 8.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-(2-fluorophenyl)-2-heptan-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;ethane;ethenoxyethane is sourced from PubChem (CID 143376372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).