[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C21H29N5O5S — CID 24829869

IUPAC[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)ncn2)c2ccccc21
InChIInChI=1S/C21H29N5O5S/c1-21(2)9-16(13-5-3-4-6-14(13)21)26-18-8-17(23-11-24-18)25-15-7-12(19(27)20(15)28)10-31-32(22,29)30/h3-6,8,11-12,15-16,19-20,27-28H,7,9-10H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26)/t12-,15-,16+,19-,20+/m1/s1
InChIKeyMGSPOPYYXQYVLO-VLFYUQFDSA-N
MW463.56 g/mol
LogP1.05
Rot. Bonds7

About [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 24829869) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID24829869
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)ncn2)c2ccccc21
InChIInChI=1S/C21H29N5O5S/c1-21(2)9-16(13-5-3-4-6-14(13)21)26-18-8-17(23-11-24-18)25-15-7-12(19(27)20(15)28)10-31-32(22,29)30/h3-6,8,11-12,15-16,19-20,27-28H,7,9-10H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26)/t12-,15-,16+,19-,20+/m1/s1
InChIKeyMGSPOPYYXQYVLO-VLFYUQFDSA-N
XLogP1.05
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 24829869) is [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is CC1(C)C[C@H](Nc2cc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)ncn2)c2ccccc21.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is MGSPOPYYXQYVLO-VLFYUQFDSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-21(2)9-16(13-5-3-4-6-14(13)21)26-18-8-17(23-11-24-18)25-15-7-12(19(27)20(15)28)10-31-32(22,29)30/h3-6,8,11-12,15-16,19-20,27-28H,7,9-10H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26)/t12-,15-,16+,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 463.56 g/mol, XLogP of 1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).