[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone

C24H28N4O2S — CID 26344574

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)CC2)sc2ncnc(N[C@H]3CCCc4ccccc43)c12
InChIInChI=1S/C24H28N4O2S/c1-15-20-22(27-19-8-4-6-17-5-2-3-7-18(17)19)25-14-26-23(20)31-21(15)24(30)28-11-9-16(13-29)10-12-28/h2-3,5,7,14,16,19,29H,4,6,8-13H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyMZVTUWRGKBPSOC-IBGZPJMESA-N
MW436.58 g/mol
LogP4.33
Rot. Bonds4

About [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 26344574) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID26344574
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)CC2)sc2ncnc(N[C@H]3CCCc4ccccc43)c12
InChIInChI=1S/C24H28N4O2S/c1-15-20-22(27-19-8-4-6-17-5-2-3-7-18(17)19)25-14-26-23(20)31-21(15)24(30)28-11-9-16(13-29)10-12-28/h2-3,5,7,14,16,19,29H,4,6,8-13H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyMZVTUWRGKBPSOC-IBGZPJMESA-N
XLogP4.33
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,5-trimethyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45249432
N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45166915
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1R)-1-thiophen-2-ylpropyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 42429170
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 25292209
5-methyl-4-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 17430283
(3S)-3-[[6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]azepan-2-one
CID 42420290
(4-benzylpiperidin-1-yl)-[5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 126477024
5-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167897143
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26341898
[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 29085791
[5-methyl-4-(1-thiophen-2-ylpropylamino)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 45246478

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone (CID 26344574) is [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCC(CO)CC2)sc2ncnc(N[C@H]3CCCc4ccccc43)c12.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is MZVTUWRGKBPSOC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-15-20-22(27-19-8-4-6-17-5-2-3-7-18(17)19)25-14-26-23(20)31-21(15)24(30)28-11-9-16(13-29)10-12-28/h2-3,5,7,14,16,19,29H,4,6,8-13H2,1H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 436.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 26344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).