N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

C22H33N5O2S — CID 67248264

IUPACN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CNc1ncc(OCCSC)cn1
InChIInChI=1S/C22H33N5O2S/c1-4-27(16-17-7-5-6-8-17)20-9-10-21(28-2)26-19(20)15-25-22-23-13-18(14-24-22)29-11-12-30-3/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H,23,24,25)
InChIKeyJVSRYQSYKCXLOG-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.25
Rot. Bonds12

About N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (PubChem CID 67248264) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
PubChem CID67248264
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC NameN-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CNc1ncc(OCCSC)cn1
InChIInChI=1S/C22H33N5O2S/c1-4-27(16-17-7-5-6-8-17)20-9-10-21(28-2)26-19(20)15-25-22-23-13-18(14-24-22)29-11-12-30-3/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H,23,24,25)
InChIKeyJVSRYQSYKCXLOG-UHFFFAOYSA-N
XLogP4.25
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (CID 67248264) is N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1ccc(OC)nc1CNc1ncc(OCCSC)cn1.
What is the InChIKey of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The InChIKey is JVSRYQSYKCXLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-4-27(16-17-7-5-6-8-17)20-9-10-21(28-2)26-19(20)15-25-22-23-13-18(14-24-22)29-11-12-30-3/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H,23,24,25).
What are the key properties of N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine has a molecular weight of 431.61 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 67248264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).