N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

C19H16ClFN6 — CID 87307217

IUPACN-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
SMILESCc1ncnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c12
InChIInChI=1S/C19H16ClFN6/c1-11-17-14(9-24-19(17)26-10-25-11)6-13-3-5-16(27-18(13)21)23-8-12-2-4-15(20)22-7-12/h2-5,7,9-10H,6,8H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJZQYRFNROWZYDL-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.05
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (PubChem CID 87307217) has the molecular formula C19H16ClFN6 and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
PubChem CID87307217
Molecular FormulaC19H16ClFN6
Molecular Weight382.83 g/mol
Exact Mass382.11
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
SMILESCc1ncnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c12
InChIInChI=1S/C19H16ClFN6/c1-11-17-14(9-24-19(17)26-10-25-11)6-13-3-5-16(27-18(13)21)23-8-12-2-4-15(20)22-7-12/h2-5,7,9-10H,6,8H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJZQYRFNROWZYDL-UHFFFAOYSA-N
XLogP4.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (CID 87307217) is N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is Cc1ncnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c12.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?
The InChIKey is JZQYRFNROWZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6/c1-11-17-14(9-24-19(17)26-10-25-11)6-13-3-5-16(27-18(13)21)23-8-12-2-4-15(20)22-7-12/h2-5,7,9-10H,6,8H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine has a molecular weight of 382.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 87307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).