2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine

C22H29N5O2 — CID 112923013

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(N3CCCC3)cc2)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H29N5O2/c1-17-16-20(24-18-4-6-19(7-5-18)26-10-2-3-11-26)25-21(23-17)27-12-8-22(9-13-27)28-14-15-29-22/h4-7,16H,2-3,8-15H2,1H3,(H,23,24,25)
InChIKeyOGOGMEROFLMWIL-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.47
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 112923013) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
PubChem CID112923013
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(N3CCCC3)cc2)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H29N5O2/c1-17-16-20(24-18-4-6-19(7-5-18)26-10-2-3-11-26)25-21(23-17)27-12-8-22(9-13-27)28-14-15-29-22/h4-7,16H,2-3,8-15H2,1H3,(H,23,24,25)
InChIKeyOGOGMEROFLMWIL-UHFFFAOYSA-N
XLogP3.47
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112922971
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112922997
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
8-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112910200
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
4-N,4-N-diethyl-1-N-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112909556
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112875048
N-(3-chloro-4-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910263
6-methyl-2-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112912347
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine (CID 112923013) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine is Cc1cc(Nc2ccc(N3CCCC3)cc2)nc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is OGOGMEROFLMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-16-20(24-18-4-6-19(7-5-18)26-10-2-3-11-26)25-21(23-17)27-12-8-22(9-13-27)28-14-15-29-22/h4-7,16H,2-3,8-15H2,1H3,(H,23,24,25).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 395.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 112923013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).