4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

C24H29F3N6OS — CID 58974816

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(C)CC4)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H29F3N6OS/c1-16-17(2)35-22(29-16)21-5-6-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15H,4,7-12H2,1-3H3,(H,28,30,31)
InChIKeyYPTJWOOFSGIGBT-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.00
Rot. Bonds8

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 58974816) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID58974816
Molecular FormulaC24H29F3N6OS
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(C)CC4)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H29F3N6OS/c1-16-17(2)35-22(29-16)21-5-6-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15H,4,7-12H2,1-3H3,(H,28,30,31)
InChIKeyYPTJWOOFSGIGBT-UHFFFAOYSA-N
XLogP5.00
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 58974816) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCN(C)CC4)cc(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is YPTJWOOFSGIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6OS/c1-16-17(2)35-22(29-16)21-5-6-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15H,4,7-12H2,1-3H3,(H,28,30,31).
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 506.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58974816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).