[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone

C17H22N4O2S — CID 95871179

IUPAC[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone
SMILESCOC[C@H](C)Nc1ncnc2c1CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H22N4O2S/c1-12(10-23-2)20-16-13-5-7-21(8-6-14(13)18-11-19-16)17(22)15-4-3-9-24-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyXIYRORRSDVFLGV-LBPRGKRZSA-N
MW346.46 g/mol
LogP2.23
Rot. Bonds5

About [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone

[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone (PubChem CID 95871179) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone
PubChem CID95871179
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone
SMILESCOC[C@H](C)Nc1ncnc2c1CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H22N4O2S/c1-12(10-23-2)20-16-13-5-7-21(8-6-14(13)18-11-19-16)17(22)15-4-3-9-24-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyXIYRORRSDVFLGV-LBPRGKRZSA-N
XLogP2.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
CID 97404893
N-(1-thiophen-2-ylpropan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184676
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95111509
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55475638
(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97413499
N-[(2S)-1-methoxypropan-2-yl]thiophene-2-carboxamide
CID 670280
[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 119065113
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone (CID 95871179) is [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone is COC[C@H](C)Nc1ncnc2c1CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone?
The InChIKey is XIYRORRSDVFLGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12(10-23-2)20-16-13-5-7-21(8-6-14(13)18-11-19-16)17(22)15-4-3-9-24-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone?
[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone has a molecular weight of 346.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 95871179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).