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

C21H24N8O3 — CID 25243853

IUPACmethyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
InChIKeyNYNAFINLHQEHKU-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.22
Rot. Bonds5

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

methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate (PubChem CID 25243853) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate
PubChem CID25243853
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
InChIKeyNYNAFINLHQEHKU-UHFFFAOYSA-N
XLogP1.22
TPSA162.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Methotrexate
CID 126941
Aminopterin
CID 169371
Methotrexate, (A+-)-
CID 4112
Sodium Methotrexate
CID 11329481
Methotrexate monohydrate
CID 165528
Edatrexate
CID 6917908
D-Amethopterin
CID 72440
10-Deazaaminopterin
CID 100516
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)(methyl)amino)benzoyl)piperidine-4-carboxylate
CID 23629645
VX-984
CID 72188357

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate (CID 25243853) is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate?
The InChIKey is NYNAFINLHQEHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28).
What are the key properties of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 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)methylamino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 25243853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).