N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine

C27H28ClFN4O — CID 53325050

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1
InChIInChI=1S/C27H28ClFN4O/c1-20-24(10-3-2-4-13-33-14-5-6-15-33)27(31-19-30-20)32-23-11-12-26(25(28)17-23)34-18-21-8-7-9-22(29)16-21/h7-9,11-12,16-17,19H,2,4-6,13-15,18H2,1H3,(H,30,31,32)
InChIKeyXRGMUYHNNJZTJU-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.13
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine (PubChem CID 53325050) has the molecular formula C27H28ClFN4O and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine
PubChem CID53325050
Molecular FormulaC27H28ClFN4O
Molecular Weight479.00 g/mol
Exact Mass478.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1
InChIInChI=1S/C27H28ClFN4O/c1-20-24(10-3-2-4-13-33-14-5-6-15-33)27(31-19-30-20)32-23-11-12-26(25(28)17-23)34-18-21-8-7-9-22(29)16-21/h7-9,11-12,16-17,19H,2,4-6,13-15,18H2,1H3,(H,30,31,32)
InChIKeyXRGMUYHNNJZTJU-UHFFFAOYSA-N
XLogP6.13
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine (CID 53325050) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine?
The InChIKey is XRGMUYHNNJZTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O/c1-20-24(10-3-2-4-13-33-14-5-6-15-33)27(31-19-30-20)32-23-11-12-26(25(28)17-23)34-18-21-8-7-9-22(29)16-21/h7-9,11-12,16-17,19H,2,4-6,13-15,18H2,1H3,(H,30,31,32).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine has a molecular weight of 479.00 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(5-pyrrolidin-1-ylpent-1-ynyl)pyrimidin-4-amine is sourced from PubChem (CID 53325050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).