4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine

C20H27N5O5S — CID 59671425

IUPAC4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H27N5O5S/c1-29-17-7-12-4-2-3-5-15(12)20(17)25-18-9-19(23-11-22-18)30-14-6-13(16(26)8-14)10-24-31(21,27)28/h2-5,9,11,13-14,16-17,20,24,26H,6-8,10H2,1H3,(H2,21,27,28)(H,22,23,25)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyPBXYNBVLLRWNOX-BXNDMCELSA-N
MW449.53 g/mol
LogP0.51
Rot. Bonds8

About 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine

4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine (PubChem CID 59671425) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine.

Molecular Properties

Compound Name4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine
PubChem CID59671425
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H27N5O5S/c1-29-17-7-12-4-2-3-5-15(12)20(17)25-18-9-19(23-11-22-18)30-14-6-13(16(26)8-14)10-24-31(21,27)28/h2-5,9,11,13-14,16-17,20,24,26H,6-8,10H2,1H3,(H2,21,27,28)(H,22,23,25)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyPBXYNBVLLRWNOX-BXNDMCELSA-N
XLogP0.51
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine?
The IUPAC name of 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine (CID 59671425) is 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine.
What is the SMILES notation for 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine?
The canonical SMILES for 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine is CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(N)(=O)=O)[C@@H](O)C2)ncn1.
What is the InChIKey of 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine?
The InChIKey is PBXYNBVLLRWNOX-BXNDMCELSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-29-17-7-12-4-2-3-5-15(12)20(17)25-18-9-19(23-11-22-18)30-14-6-13(16(26)8-14)10-24-31(21,27)28/h2-5,9,11,13-14,16-17,20,24,26H,6-8,10H2,1H3,(H2,21,27,28)(H,22,23,25)/t13-,14+,16-,17-,20+/m0/s1.
What are the key properties of 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine?
4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine has a molecular weight of 449.53 g/mol, XLogP of 0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]oxy-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidine is sourced from PubChem (CID 59671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).