methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate

C22H26N8O3 — CID 23629645

IUPACmethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChIKeyUKCFUFHREWUXJJ-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.25
Rot. Bonds5

About methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate (PubChem CID 23629645) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate
PubChem CID23629645
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChIKeyUKCFUFHREWUXJJ-UHFFFAOYSA-N
XLogP1.25
TPSA153.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

Methotrexate
CID 126941
Aminopterin
CID 169371
Methotrexate, (A+-)-
CID 4112
Sodium Methotrexate
CID 11329481
Methotrexate monohydrate
CID 165528
D-Amethopterin
CID 72440
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154
Diethyl methotrexate
CID 94528
Methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
CID 25243853
{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
Methotrexate(2-)
CID 24906324
10-Propargylaminopterin
CID 100093

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate (CID 23629645) is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate?
The InChIKey is UKCFUFHREWUXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28).
What are the key properties of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 23629645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).