4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine

C21H25N5O2 — CID 112896769

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
SMILESc1ccc2c(CCNc3nccc(N4CCC5(CC4)OCCO5)n3)c[nH]c2c1
InChIInChI=1S/C21H25N5O2/c1-2-4-18-17(3-1)16(15-24-18)5-9-22-20-23-10-6-19(25-20)26-11-7-21(8-12-26)27-13-14-28-21/h1-4,6,10,15,24H,5,7-9,11-14H2,(H,22,23,25)
InChIKeyDYBJBXFUBDQHEO-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds5

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine (PubChem CID 112896769) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
PubChem CID112896769
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
SMILESc1ccc2c(CCNc3nccc(N4CCC5(CC4)OCCO5)n3)c[nH]c2c1
InChIInChI=1S/C21H25N5O2/c1-2-4-18-17(3-1)16(15-24-18)5-9-22-20-23-10-6-19(25-20)26-11-7-21(8-12-26)27-13-14-28-21/h1-4,6,10,15,24H,5,7-9,11-14H2,(H,22,23,25)
InChIKeyDYBJBXFUBDQHEO-UHFFFAOYSA-N
XLogP2.96
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883844
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 112862353
N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine
CID 112897124
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887299
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887471
N-[2-(1H-indol-3-yl)ethyl]-4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 46855458
N-cyclopropyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 109295766
N-benzyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 109303774
5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
CID 112955841
2-[2-(1H-indol-3-yl)ethylamino]-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109309599
(4-ethylpiperazin-1-yl)-[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]methanone
CID 109302555
2-[2-(1H-indol-3-yl)ethylamino]-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304866

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine (CID 112896769) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine is c1ccc2c(CCNc3nccc(N4CCC5(CC4)OCCO5)n3)c[nH]c2c1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine?
The InChIKey is DYBJBXFUBDQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-4-18-17(3-1)16(15-24-18)5-9-22-20-23-10-6-19(25-20)26-11-7-21(8-12-26)27-13-14-28-21/h1-4,6,10,15,24H,5,7-9,11-14H2,(H,22,23,25).
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine has a molecular weight of 379.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 112896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).