5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine

C40H44N14O2 — CID 162179667

IUPAC5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCOc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.COc1ncc(-c2cccc(N3CCC(c4cnc(N)nc4N)CC3)c2)cn1
InChIInChI=1S/C20H23N7O.C20H21N7O/c2*1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21/h2-4,9-13H,5-8H2,1H3,(H4,21,22,23,26);2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26)
InChIKeyZOVUTYKRAQBTGP-UHFFFAOYSA-N
MW752.89 g/mol
LogP4.89
Rot. Bonds8

About 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine

5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 162179667) has the molecular formula C40H44N14O2 and a molecular weight of 752.89 g/mol. Its IUPAC name is 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID162179667
Molecular FormulaC40H44N14O2
Molecular Weight752.89 g/mol
Exact Mass752.38
IUPAC Name5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCOc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.COc1ncc(-c2cccc(N3CCC(c4cnc(N)nc4N)CC3)c2)cn1
InChIInChI=1S/C20H23N7O.C20H21N7O/c2*1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21/h2-4,9-13H,5-8H2,1H3,(H4,21,22,23,26);2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26)
InChIKeyZOVUTYKRAQBTGP-UHFFFAOYSA-N
XLogP4.89
TPSA232.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

Fanotaprim
CID 134812633
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
N2-(3,5-dimorpholinophenyl)-N4-methyl-N4-m-tolylpyrimidine-2,4-diamine
CID 25014846
5-Cyclohexyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381604
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-pyridin-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381672
5-(4-[1,1'-Biphenyl]-3-yl-1-piperazinyl)-2,4-pyrimidinediamine
CID 134144326
5-[4-(3-Pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 138460276
7-(6-Dimethylamino-pyridin-3-yl)-5,6-diphenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10002103
4-[methyl(2-pyridin-2-ylethyl)amino]-N,2-dipyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71452326
5-[4-(3-Pyridin-3-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155528338
5-[4-[3-(2-Cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 155550915
5-[4-(3-Pyridin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155568330

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 162179667) is 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine is COc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.COc1ncc(-c2cccc(N3CCC(c4cnc(N)nc4N)CC3)c2)cn1.
What is the InChIKey of 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is ZOVUTYKRAQBTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O.C20H21N7O/c2*1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21/h2-4,9-13H,5-8H2,1H3,(H4,21,22,23,26);2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26).
What are the key properties of 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine?
5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 752.89 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162179667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).