[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate

C19H26N6O3S — CID 87450961

IUPAC[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1nc(NC2CCc3ccccc32)nc(N[C@@H]2CC[C@@H](COS(N)(=O)=O)C2)n1
InChIInChI=1S/C19H26N6O3S/c1-12-21-18(23-15-8-6-13(10-15)11-28-29(20,26)27)25-19(22-12)24-17-9-7-14-4-2-3-5-16(14)17/h2-5,13,15,17H,6-11H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)/t13-,15-,17?/m1/s1
InChIKeyUNJXOSVMMHXPQT-KQSHLBLPSA-N
MW418.52 g/mol
LogP2.08
Rot. Bonds7

About [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 87450961) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID87450961
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1nc(NC2CCc3ccccc32)nc(N[C@@H]2CC[C@@H](COS(N)(=O)=O)C2)n1
InChIInChI=1S/C19H26N6O3S/c1-12-21-18(23-15-8-6-13(10-15)11-28-29(20,26)27)25-19(22-12)24-17-9-7-14-4-2-3-5-16(14)17/h2-5,13,15,17H,6-11H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)/t13-,15-,17?/m1/s1
InChIKeyUNJXOSVMMHXPQT-KQSHLBLPSA-N
XLogP2.08
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829871
[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 88586439
[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991686
4-amino-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-ethylpyrimidine-5-carbonitrile
CID 67458087
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
(1S,2S,4R)-4-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-methylcyclopentan-1-ol
CID 123868395
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56943977
[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87169020
[(2S,5R)-5-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl sulfamate
CID 88934639
CID 159175397
CID 159175397
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
CID 158908853
N-(2,3-dihydro-1H-inden-1-yl)-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 154795334

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate (CID 87450961) is [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate is Cc1nc(NC2CCc3ccccc32)nc(N[C@@H]2CC[C@@H](COS(N)(=O)=O)C2)n1.
What is the InChIKey of [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is UNJXOSVMMHXPQT-KQSHLBLPSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-12-21-18(23-15-8-6-13(10-15)11-28-29(20,26)27)25-19(22-12)24-17-9-7-14-4-2-3-5-16(14)17/h2-5,13,15,17H,6-11H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)/t13-,15-,17?/m1/s1.
What are the key properties of [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 418.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 87450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).