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'}

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

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Related Compounds

Cgp-60474
CID 644215
Jnj-38893777
CID 16742146
SD-208
CID 10316032
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
Pik-iii
CID 67983123
Bisanilinopyrimidine, 9k
CID 70702158
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070

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).