[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

C21H25F2N5OS — CID 70643853

IUPAC[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(CF)CF)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25F2N5OS/c1-12-18(20-27-16-4-2-3-5-17(16)30-20)19(25-14-7-6-13(8-14)11-29)28-21(24-12)26-15(9-22)10-23/h2-5,13-15,29H,6-11H2,1H3,(H2,24,25,26,28)/t13-,14+/m1/s1
InChIKeyFNCZBHUNOPBNEM-KGLIPLIRSA-N
MW433.53 g/mol
LogP4.35
Rot. Bonds8

About [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643853) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643853
Molecular FormulaC21H25F2N5OS
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(CF)CF)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25F2N5OS/c1-12-18(20-27-16-4-2-3-5-17(16)30-20)19(25-14-7-6-13(8-14)11-29)28-21(24-12)26-15(9-22)10-23/h2-5,13-15,29H,6-11H2,1H3,(H2,24,25,26,28)/t13-,14+/m1/s1
InChIKeyFNCZBHUNOPBNEM-KGLIPLIRSA-N
XLogP4.35
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643853) is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NC(CF)CF)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is FNCZBHUNOPBNEM-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H25F2N5OS/c1-12-18(20-27-16-4-2-3-5-17(16)30-20)19(25-14-7-6-13(8-14)11-29)28-21(24-12)26-15(9-22)10-23/h2-5,13-15,29H,6-11H2,1H3,(H2,24,25,26,28)/t13-,14+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 433.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).