[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C27H35N5O5S — CID 59743507

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CC[C@@H](O)C3)CC2)n1
InChIInChI=1S/C27H35N5O5S/c1-38(35,36)17-3-16-37-24-5-2-4-23-22(24)12-15-32(23)25-10-13-28-27(30-25)29-20-8-6-19(7-9-20)26(34)31-14-11-21(33)18-31/h2,4-5,10,12-13,15,19-21,33H,3,6-9,11,14,16-18H2,1H3,(H,28,29,30)/t19?,20?,21-/m1/s1
InChIKeyJOAJAXWKPSMMPG-XVAXZDLZSA-N
MW541.67 g/mol
LogP2.80
Rot. Bonds9

About [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59743507) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID59743507
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CC[C@@H](O)C3)CC2)n1
InChIInChI=1S/C27H35N5O5S/c1-38(35,36)17-3-16-37-24-5-2-4-23-22(24)12-15-32(23)25-10-13-28-27(30-25)29-20-8-6-19(7-9-20)26(34)31-14-11-21(33)18-31/h2,4-5,10,12-13,15,19-21,33H,3,6-9,11,14,16-18H2,1H3,(H,28,29,30)/t19?,20?,21-/m1/s1
InChIKeyJOAJAXWKPSMMPG-XVAXZDLZSA-N
XLogP2.80
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59743507) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CC[C@@H](O)C3)CC2)n1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is JOAJAXWKPSMMPG-XVAXZDLZSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-38(35,36)17-3-16-37-24-5-2-4-23-22(24)12-15-32(23)25-10-13-28-27(30-25)29-20-8-6-19(7-9-20)26(34)31-14-11-21(33)18-31/h2,4-5,10,12-13,15,19-21,33H,3,6-9,11,14,16-18H2,1H3,(H,28,29,30)/t19?,20?,21-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 541.67 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59743507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).