N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine

C24H31N7O2 — CID 155439991

IUPACN'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ccc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cn1
InChIInChI=1S/C24H31N7O2/c1-16(17(2)19-6-7-27-24-23(19)32-10-11-33-24)13-28-22-12-20(30-15-31-22)18-4-5-21(29-14-18)26-9-8-25-3/h4-7,12,14-17,25H,8-11,13H2,1-3H3,(H,26,29)(H,28,30,31)/t16-,17?/m1/s1
InChIKeyHEQZQCKCRDIJDY-TZHYSIJRSA-N
MW449.56 g/mol
LogP3.19
Rot. Bonds10

About N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine

N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine (PubChem CID 155439991) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
PubChem CID155439991
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC NameN'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ccc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cn1
InChIInChI=1S/C24H31N7O2/c1-16(17(2)19-6-7-27-24-23(19)32-10-11-33-24)13-28-22-12-20(30-15-31-22)18-4-5-21(29-14-18)26-9-8-25-3/h4-7,12,14-17,25H,8-11,13H2,1-3H3,(H,26,29)(H,28,30,31)/t16-,17?/m1/s1
InChIKeyHEQZQCKCRDIJDY-TZHYSIJRSA-N
XLogP3.19
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine (CID 155439991) is N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine is CNCCNc1ccc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cn1.
What is the InChIKey of N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
The InChIKey is HEQZQCKCRDIJDY-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-16(17(2)19-6-7-27-24-23(19)32-10-11-33-24)13-28-22-12-20(30-15-31-22)18-4-5-21(29-14-18)26-9-8-25-3/h4-7,12,14-17,25H,8-11,13H2,1-3H3,(H,26,29)(H,28,30,31)/t16-,17?/m1/s1.
What are the key properties of N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine?
N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine has a molecular weight of 449.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 155439991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).