N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine

C19H15ClFN5 — CID 25024887

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESFc1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1
InChIInChI=1S/C19H15ClFN5/c20-17-7-15(21)4-3-13(17)10-26-19-24-8-12(9-25-19)6-14-11-23-18-16(14)2-1-5-22-18/h1-5,7-9,11H,6,10H2,(H,22,23)(H,24,25,26)
InChIKeyDFZGQXKENUYKED-UHFFFAOYSA-N
MW367.82 g/mol
LogP4.35
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine

N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine (PubChem CID 25024887) has the molecular formula C19H15ClFN5 and a molecular weight of 367.82 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
PubChem CID25024887
Molecular FormulaC19H15ClFN5
Molecular Weight367.82 g/mol
Exact Mass367.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESFc1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1
InChIInChI=1S/C19H15ClFN5/c20-17-7-15(21)4-3-13(17)10-26-19-24-8-12(9-25-19)6-14-11-23-18-16(14)2-1-5-22-18/h1-5,7-9,11H,6,10H2,(H,22,23)(H,24,25,26)
InChIKeyDFZGQXKENUYKED-UHFFFAOYSA-N
XLogP4.35
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine (CID 25024887) is N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine is Fc1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is DFZGQXKENUYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5/c20-17-7-15(21)4-3-13(17)10-26-19-24-8-12(9-25-19)6-14-11-23-18-16(14)2-1-5-22-18/h1-5,7-9,11H,6,10H2,(H,22,23)(H,24,25,26).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 367.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 25024887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).