N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine

C22H27N7S — CID 167233321

IUPACN-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine
SMILESCSNCC1CC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)CN1
InChIInChI=1S/C22H27N7S/c1-30-26-13-17-12-22(15-25-17)5-10-29(11-6-22)21-18-4-9-24-14-19(18)27-20(28-21)16-2-7-23-8-3-16/h2-4,7-9,14,17,25-26H,5-6,10-13,15H2,1H3
InChIKeyVDULJYLLTDLABA-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.90
Rot. Bonds5

About N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine

N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine (PubChem CID 167233321) has the molecular formula C22H27N7S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine.

Molecular Properties

Compound NameN-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine
PubChem CID167233321
Molecular FormulaC22H27N7S
Molecular Weight421.57 g/mol
Exact Mass421.20
IUPAC NameN-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine
SMILESCSNCC1CC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)CN1
InChIInChI=1S/C22H27N7S/c1-30-26-13-17-12-22(15-25-17)5-10-29(11-6-22)21-18-4-9-24-14-19(18)27-20(28-21)16-2-7-23-8-3-16/h2-4,7-9,14,17,25-26H,5-6,10-13,15H2,1H3
InChIKeyVDULJYLLTDLABA-UHFFFAOYSA-N
XLogP2.90
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine;hexahydrochloride
CID 170698655
1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propan-2-ol
CID 167233200
2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-one
CID 167233174
3-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propanenitrile
CID 167233113
3-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propanal
CID 175988940
N-methylsulfanyl-1-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-3-yl]methanamine
CID 142582671
[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate
CID 170982598
5-[4-(2,8-diazaspiro[4.5]decan-8-yl)pyrido[3,4-d]pyrimidin-2-yl]-4-methyl-1,2-thiazole
CID 167233261
N-[[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-6-yl]methyl]propanamide
CID 167232970
4-(4,4-difluoropiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 71296020
4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium
CID 170698623
N-propyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 135368629

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine?
The IUPAC name of N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine (CID 167233321) is N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine.
What is the SMILES notation for N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine?
The canonical SMILES for N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine is CSNCC1CC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)CN1.
What is the InChIKey of N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine?
The InChIKey is VDULJYLLTDLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7S/c1-30-26-13-17-12-22(15-25-17)5-10-29(11-6-22)21-18-4-9-24-14-19(18)27-20(28-21)16-2-7-23-8-3-16/h2-4,7-9,14,17,25-26H,5-6,10-13,15H2,1H3.
What are the key properties of N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine?
N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine has a molecular weight of 421.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine is sourced from PubChem (CID 167233321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).