6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

C17H18ClF5N6 — CID 122440806

IUPAC6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C17H18ClF5N6/c1-9(17(21,22)23)24-14-27-13(11-3-2-4-12(18)26-11)28-15(29-14)25-10-5-7-16(19,20)8-6-10/h2-4,9-10H,5-8H2,1H3,(H2,24,25,27,28,29)/t9-/m1/s1
InChIKeyPJGYBINRKDUCKQ-SECBINFHSA-N
MW436.82 g/mol
LogP4.94
Rot. Bonds5

About 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 122440806) has the molecular formula C17H18ClF5N6 and a molecular weight of 436.82 g/mol. Its IUPAC name is 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID122440806
Molecular FormulaC17H18ClF5N6
Molecular Weight436.82 g/mol
Exact Mass436.12
IUPAC Name6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C17H18ClF5N6/c1-9(17(21,22)23)24-14-27-13(11-3-2-4-12(18)26-11)28-15(29-14)25-10-5-7-16(19,20)8-6-10/h2-4,9-10H,5-8H2,1H3,(H2,24,25,27,28,29)/t9-/m1/s1
InChIKeyPJGYBINRKDUCKQ-SECBINFHSA-N
XLogP4.94
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

CID 117817422
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CID 117817076
CID 117817076
CID 86580656
CID 86580656
CID 117817132
CID 117817132
CID 117817141
CID 117817141
CID 117817339
CID 117817339
CID 117817435
CID 117817435
CID 2730488
CID 2730488
CID 90466272
CID 90466272
CID 90466415
CID 90466415
CID 117799064
CID 117799064

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 122440806) is 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is C[C@@H](Nc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(Cl)n2)n1)C(F)(F)F.
What is the InChIKey of 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PJGYBINRKDUCKQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H18ClF5N6/c1-9(17(21,22)23)24-14-27-13(11-3-2-4-12(18)26-11)28-15(29-14)25-10-5-7-16(19,20)8-6-10/h2-4,9-10H,5-8H2,1H3,(H2,24,25,27,28,29)/t9-/m1/s1.
What are the key properties of 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 436.82 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122440806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).