2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C25H26FN9 — CID 166035996

IUPAC2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(N)CC5)c(F)c4)n3)n2)n1
InChIInChI=1S/C25H26FN9/c1-16-3-2-4-20(30-16)24-28-11-7-22(33-24)32-23-8-12-29-25(34-23)31-18-5-6-21(19(26)15-18)35-13-9-17(27)10-14-35/h2-8,11-12,15,17H,9-10,13-14,27H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyYTSFUTRMJQLABN-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.19
Rot. Bonds6

About 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035996) has the molecular formula C25H26FN9 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID166035996
Molecular FormulaC25H26FN9
Molecular Weight471.54 g/mol
Exact Mass471.23
IUPAC Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(N)CC5)c(F)c4)n3)n2)n1
InChIInChI=1S/C25H26FN9/c1-16-3-2-4-20(30-16)24-28-11-7-22(33-24)32-23-8-12-29-25(34-23)31-18-5-6-21(19(26)15-18)35-13-9-17(27)10-14-35/h2-8,11-12,15,17H,9-10,13-14,27H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyYTSFUTRMJQLABN-UHFFFAOYSA-N
XLogP4.19
TPSA117.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
CID 166035551
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035574
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035741
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 166035542
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
CID 166035624

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035996) is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(N)CC5)c(F)c4)n3)n2)n1.
What is the InChIKey of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is YTSFUTRMJQLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9/c1-16-3-2-4-20(30-16)24-28-11-7-22(33-24)32-23-8-12-29-25(34-23)31-18-5-6-21(19(26)15-18)35-13-9-17(27)10-14-35/h2-8,11-12,15,17H,9-10,13-14,27H2,1H3,(H2,28,29,31,32,33,34).
What are the key properties of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 471.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).