(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C21H27N5O — CID 95402728

IUPAC(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCc1[nH]c2c(CNc3nccc(N4CC[C@@H](O)C4)n3)cc(C)cc2c1C
InChIInChI=1S/C21H27N5O/c1-4-18-14(3)17-10-13(2)9-15(20(17)24-18)11-23-21-22-7-5-19(25-21)26-8-6-16(27)12-26/h5,7,9-10,16,24,27H,4,6,8,11-12H2,1-3H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOGVXJQDPMFOISQ-MRXNPFEDSA-N
MW365.48 g/mol
LogP3.32
Rot. Bonds5

About (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 95402728) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID95402728
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCc1[nH]c2c(CNc3nccc(N4CC[C@@H](O)C4)n3)cc(C)cc2c1C
InChIInChI=1S/C21H27N5O/c1-4-18-14(3)17-10-13(2)9-15(20(17)24-18)11-23-21-22-7-5-19(25-21)26-8-6-16(27)12-26/h5,7,9-10,16,24,27H,4,6,8,11-12H2,1-3H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOGVXJQDPMFOISQ-MRXNPFEDSA-N
XLogP3.32
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 95402728) is (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is CCc1[nH]c2c(CNc3nccc(N4CC[C@@H](O)C4)n3)cc(C)cc2c1C.
What is the InChIKey of (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is OGVXJQDPMFOISQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O/c1-4-18-14(3)17-10-13(2)9-15(20(17)24-18)11-23-21-22-7-5-19(25-21)26-8-6-16(27)12-26/h5,7,9-10,16,24,27H,4,6,8,11-12H2,1-3H3,(H,22,23,25)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 365.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 95402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).