methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate

C23H25N7O3 — CID 50942844

IUPACmethyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C23H25N7O3/c1-33-23(32)26-12-11-25-21-18-15-30(22(31)27-17-7-3-2-4-8-17)13-9-19(18)28-20(29-21)16-6-5-10-24-14-16/h2-8,10,14H,9,11-13,15H2,1H3,(H,26,32)(H,27,31)(H,25,28,29)
InChIKeyAPAVAGUBUSISEU-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.90
Rot. Bonds6

About methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate

methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 50942844) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID50942844
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namemethyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C23H25N7O3/c1-33-23(32)26-12-11-25-21-18-15-30(22(31)27-17-7-3-2-4-8-17)13-9-19(18)28-20(29-21)16-6-5-10-24-14-16/h2-8,10,14H,9,11-13,15H2,1H3,(H,26,32)(H,27,31)(H,25,28,29)
InChIKeyAPAVAGUBUSISEU-UHFFFAOYSA-N
XLogP2.90
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate (CID 50942844) is methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate is COC(=O)NCCNc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is APAVAGUBUSISEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-33-23(32)26-12-11-25-21-18-15-30(22(31)27-17-7-3-2-4-8-17)13-9-19(18)28-20(29-21)16-6-5-10-24-14-16/h2-8,10,14H,9,11-13,15H2,1H3,(H,26,32)(H,27,31)(H,25,28,29).
What are the key properties of methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate?
methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 50942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).