[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C21H23N7OS — CID 70643961

IUPAC[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2ccn[nH]2)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H23N7OS/c1-12-18(20-25-15-4-2-3-5-16(15)30-20)19(24-14-7-6-13(10-14)11-29)27-21(23-12)26-17-8-9-22-28-17/h2-5,8-9,13-14,29H,6-7,10-11H2,1H3,(H3,22,23,24,26,27,28)/t13-,14+/m1/s1
InChIKeyLUEFVUDCKHCCNT-KGLIPLIRSA-N
MW421.53 g/mol
LogP4.10
Rot. Bonds6

About [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643961) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643961
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2ccn[nH]2)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H23N7OS/c1-12-18(20-25-15-4-2-3-5-16(15)30-20)19(24-14-7-6-13(10-14)11-29)27-21(23-12)26-17-8-9-22-28-17/h2-5,8-9,13-14,29H,6-7,10-11H2,1H3,(H3,22,23,24,26,27,28)/t13-,14+/m1/s1
InChIKeyLUEFVUDCKHCCNT-KGLIPLIRSA-N
XLogP4.10
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643961) is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(Nc2ccn[nH]2)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)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is LUEFVUDCKHCCNT-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-12-18(20-25-15-4-2-3-5-16(15)30-20)19(24-14-7-6-13(10-14)11-29)27-21(23-12)26-17-8-9-22-28-17/h2-5,8-9,13-14,29H,6-7,10-11H2,1H3,(H3,22,23,24,26,27,28)/t13-,14+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 421.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).