1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C26H35N5O2 — CID 95832990

IUPAC1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)CN3CCCC3)nc21
InChIInChI=1S/C26H35N5O2/c1-19-21-10-7-15-30(17-20-9-3-4-12-23(20)33-2)26(21)28-25(27-19)22-11-8-16-31(22)24(32)18-29-13-5-6-14-29/h3-4,9,12,22H,5-8,10-11,13-18H2,1-2H3/t22-/m0/s1
InChIKeyAGWDDAXTRGDXQB-QFIPXVFZSA-N
MW449.60 g/mol
LogP3.51
Rot. Bonds6

About 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 95832990) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID95832990
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)CN3CCCC3)nc21
InChIInChI=1S/C26H35N5O2/c1-19-21-10-7-15-30(17-20-9-3-4-12-23(20)33-2)26(21)28-25(27-19)22-11-8-16-31(22)24(32)18-29-13-5-6-14-29/h3-4,9,12,22H,5-8,10-11,13-18H2,1-2H3/t22-/m0/s1
InChIKeyAGWDDAXTRGDXQB-QFIPXVFZSA-N
XLogP3.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 95832990) is 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)CN3CCCC3)nc21.
What is the InChIKey of 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is AGWDDAXTRGDXQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-21-10-7-15-30(17-20-9-3-4-12-23(20)33-2)26(21)28-25(27-19)22-11-8-16-31(22)24(32)18-29-13-5-6-14-29/h3-4,9,12,22H,5-8,10-11,13-18H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 449.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-[(2-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 95832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).