N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine

C28H25ClFN5OS — CID 57392590

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
InChIInChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34)
InChIKeyKERGPNUFPFTXOL-UHFFFAOYSA-N
MW534.06 g/mol
LogP6.35
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine (PubChem CID 57392590) has the molecular formula C28H25ClFN5OS and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine
PubChem CID57392590
Molecular FormulaC28H25ClFN5OS
Molecular Weight534.06 g/mol
Exact Mass533.15
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
InChIInChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34)
InChIKeyKERGPNUFPFTXOL-UHFFFAOYSA-N
XLogP6.35
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine (CID 57392590) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine?
The InChIKey is KERGPNUFPFTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine has a molecular weight of 534.06 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 57392590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).