[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

C19H21F2N5O3S — CID 87430302

IUPAC[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4c(F)cccc4F)ncnc32)C1
InChIInChI=1S/C19H21F2N5O3S/c20-16-2-1-3-17(21)15(16)9-23-18-14-6-7-26(19(14)25-11-24-18)13-5-4-12(8-13)10-29-30(22,27)28/h1-3,6-7,11-13H,4-5,8-10H2,(H2,22,27,28)(H,23,24,25)/t12-,13-/m0/s1
InChIKeySNHBDPNZEIFTJF-STQMWFEESA-N
MW437.47 g/mol
LogP2.88
Rot. Bonds7

About [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (PubChem CID 87430302) has the molecular formula C19H21F2N5O3S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
PubChem CID87430302
Molecular FormulaC19H21F2N5O3S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4c(F)cccc4F)ncnc32)C1
InChIInChI=1S/C19H21F2N5O3S/c20-16-2-1-3-17(21)15(16)9-23-18-14-6-7-26(19(14)25-11-24-18)13-5-4-12(8-13)10-29-30(22,27)28/h1-3,6-7,11-13H,4-5,8-10H2,(H2,22,27,28)(H,23,24,25)/t12-,13-/m0/s1
InChIKeySNHBDPNZEIFTJF-STQMWFEESA-N
XLogP2.88
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (CID 87430302) is [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4c(F)cccc4F)ncnc32)C1.
What is the InChIKey of [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The InChIKey is SNHBDPNZEIFTJF-STQMWFEESA-N. The full InChI is InChI=1S/C19H21F2N5O3S/c20-16-2-1-3-17(21)15(16)9-23-18-14-6-7-26(19(14)25-11-24-18)13-5-4-12(8-13)10-29-30(22,27)28/h1-3,6-7,11-13H,4-5,8-10H2,(H2,22,27,28)(H,23,24,25)/t12-,13-/m0/s1.
What are the key properties of [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
[(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate has a molecular weight of 437.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[4-[(2,6-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 87430302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).