N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine

C24H26N8O3 — CID 155440163

IUPACN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ncc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cc1-c1ncn[nH]1
InChIInChI=1S/C24H26N8O3/c1-14(15(2)17-4-5-25-24-21(17)34-6-7-35-24)10-26-20-9-19(28-12-29-20)16-8-18(22-30-13-31-32-22)23(33-3)27-11-16/h4-5,8-9,11-15H,6-7,10H2,1-3H3,(H,26,28,29)(H,30,31,32)/t14-,15?/m1/s1
InChIKeyHYCCSIFXHQWGBW-GICMACPYSA-N
MW474.53 g/mol
LogP3.35
Rot. Bonds8

About N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine

N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 155440163) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID155440163
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC NameN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ncc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cc1-c1ncn[nH]1
InChIInChI=1S/C24H26N8O3/c1-14(15(2)17-4-5-25-24-21(17)34-6-7-35-24)10-26-20-9-19(28-12-29-20)16-8-18(22-30-13-31-32-22)23(33-3)27-11-16/h4-5,8-9,11-15H,6-7,10H2,1-3H3,(H,26,28,29)(H,30,31,32)/t14-,15?/m1/s1
InChIKeyHYCCSIFXHQWGBW-GICMACPYSA-N
XLogP3.35
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine (CID 155440163) is N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine is COc1ncc(-c2cc(NC[C@@H](C)C(C)c3ccnc4c3OCCO4)ncn2)cc1-c1ncn[nH]1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is HYCCSIFXHQWGBW-GICMACPYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-14(15(2)17-4-5-25-24-21(17)34-6-7-35-24)10-26-20-9-19(28-12-29-20)16-8-18(22-30-13-31-32-22)23(33-3)27-11-16/h4-5,8-9,11-15H,6-7,10H2,1-3H3,(H,26,28,29)(H,30,31,32)/t14-,15?/m1/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine?
N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 474.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 155440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).