methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate

C24H30N8O4 — CID 146675128

IUPACmethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)
InChIKeyNKRKEQBTIYLTPA-UHFFFAOYSA-N
MW494.56 g/mol
LogP1.00
Rot. Bonds8

About methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate (PubChem CID 146675128) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate
PubChem CID146675128
Molecular FormulaC24H30N8O4
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)
InChIKeyNKRKEQBTIYLTPA-UHFFFAOYSA-N
XLogP1.00
TPSA173.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate (CID 146675128) is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate?
The InChIKey is NKRKEQBTIYLTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30).
What are the key properties of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 146675128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).