1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C16H25N5O2 — CID 124962527

IUPAC1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(CCO)CC2
InChIInChI=1S/C16H25N5O2/c1-11(23)21-6-3-4-14(21)16-18-13-5-7-20(8-9-22)10-12(13)15(17-2)19-16/h14,22H,3-10H2,1-2H3,(H,17,18,19)/t14-/m0/s1
InChIKeyHJPCCYDWJZXINZ-AWEZNQCLSA-N
MW319.41 g/mol
LogP0.55
Rot. Bonds4

About 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124962527) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID124962527
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(CCO)CC2
InChIInChI=1S/C16H25N5O2/c1-11(23)21-6-3-4-14(21)16-18-13-5-7-20(8-9-22)10-12(13)15(17-2)19-16/h14,22H,3-10H2,1-2H3,(H,17,18,19)/t14-/m0/s1
InChIKeyHJPCCYDWJZXINZ-AWEZNQCLSA-N
XLogP0.55
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110082221
1-[2-(1-acetylpiperidin-2-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(dimethylamino)ethanone
CID 110262209
1-[2-[6-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110262541
2-(1-acetylpiperidin-2-yl)-N,N-diethyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-sulfonamide
CID 110262500
1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622932
3-(4-methoxyphenyl)-1-[2-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110262519
N-[1-[2-[2-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]cyclohexyl]acetamide
CID 110262407
1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622966
1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836531
[4-(ethoxymethyl)phenyl]-[(2S)-2-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 95832423
1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622936
1-[4-(methylamino)-2-[(2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92624553

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 124962527) is 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(CCO)CC2.
What is the InChIKey of 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HJPCCYDWJZXINZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11(23)21-6-3-4-14(21)16-18-13-5-7-20(8-9-22)10-12(13)15(17-2)19-16/h14,22H,3-10H2,1-2H3,(H,17,18,19)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 319.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124962527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).