[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C21H28FN5O3S — CID 88586439

IUPAC[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2ncnc(N[C@H]3CC[C@H](COS(N)(=O)=O)C3)c2F)c2ccccc21
InChIInChI=1S/C21H28FN5O3S/c1-21(2)10-17(15-5-3-4-6-16(15)21)27-20-18(22)19(24-12-25-20)26-14-8-7-13(9-14)11-30-31(23,28)29/h3-6,12-14,17H,7-11H2,1-2H3,(H2,23,28,29)(H2,24,25,26,27)/t13-,14-,17-/m0/s1
InChIKeyMIAPMERGLWJRGW-ZQIUZPCESA-N
MW449.55 g/mol
LogP3.25
Rot. Bonds7

About [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 88586439) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID88586439
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2ncnc(N[C@H]3CC[C@H](COS(N)(=O)=O)C3)c2F)c2ccccc21
InChIInChI=1S/C21H28FN5O3S/c1-21(2)10-17(15-5-3-4-6-16(15)21)27-20-18(22)19(24-12-25-20)26-14-8-7-13(9-14)11-30-31(23,28)29/h3-6,12-14,17H,7-11H2,1-2H3,(H2,23,28,29)(H2,24,25,26,27)/t13-,14-,17-/m0/s1
InChIKeyMIAPMERGLWJRGW-ZQIUZPCESA-N
XLogP3.25
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 88586439) is [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CC1(C)C[C@H](Nc2ncnc(N[C@H]3CC[C@H](COS(N)(=O)=O)C3)c2F)c2ccccc21.
What is the InChIKey of [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is MIAPMERGLWJRGW-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-21(2)10-17(15-5-3-4-6-16(15)21)27-20-18(22)19(24-12-25-20)26-14-8-7-13(9-14)11-30-31(23,28)29/h3-6,12-14,17H,7-11H2,1-2H3,(H2,23,28,29)(H2,24,25,26,27)/t13-,14-,17-/m0/s1.
What are the key properties of [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 449.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 88586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).