2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine

C21H22ClFN6 — CID 167266686

IUPAC2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccnc(Cl)c2)ncc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN6/c22-19-11-17(5-8-25-19)27-21-26-12-18(20(24)28-21)15-6-9-29(10-7-15)13-14-1-3-16(23)4-2-14/h1-5,8,11-12,15H,6-7,9-10,13H2,(H3,24,25,26,27,28)
InChIKeyDMQPJKFQGQZFPU-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.37
Rot. Bonds5

About 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine

2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 167266686) has the molecular formula C21H22ClFN6 and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID167266686
Molecular FormulaC21H22ClFN6
Molecular Weight412.90 g/mol
Exact Mass412.16
IUPAC Name2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccnc(Cl)c2)ncc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN6/c22-19-11-17(5-8-25-19)27-21-26-12-18(20(24)28-21)15-6-9-29(10-7-15)13-14-1-3-16(23)4-2-14/h1-5,8,11-12,15H,6-7,9-10,13H2,(H3,24,25,26,27,28)
InChIKeyDMQPJKFQGQZFPU-UHFFFAOYSA-N
XLogP4.37
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 167266686) is 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine is Nc1nc(Nc2ccnc(Cl)c2)ncc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is DMQPJKFQGQZFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6/c22-19-11-17(5-8-25-19)27-21-26-12-18(20(24)28-21)15-6-9-29(10-7-15)13-14-1-3-16(23)4-2-14/h1-5,8,11-12,15H,6-7,9-10,13H2,(H3,24,25,26,27,28).
What are the key properties of 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 412.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-4-pyridinyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167266686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).