N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C20H22N8O2 — CID 172640049

IUPACN-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(O[C@@H]4CC[C@H](N)C4)cc(C)nc3OC)[nH]n2)cn1
InChIInChI=1S/C20H22N8O2/c1-11-6-15(30-13-5-4-12(21)7-13)19(20(25-11)29-3)14-8-16(28-27-14)26-18-10-23-17(22-2)9-24-18/h6,8-10,12-13H,4-5,7,21H2,1,3H3,(H2,24,26,27,28)/t12-,13+/m0/s1
InChIKeyKLNJWVVARJTIKE-QWHCGFSZSA-N
MW406.45 g/mol
LogP3.13
Rot. Bonds6

About N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 172640049) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID172640049
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(O[C@@H]4CC[C@H](N)C4)cc(C)nc3OC)[nH]n2)cn1
InChIInChI=1S/C20H22N8O2/c1-11-6-15(30-13-5-4-12(21)7-13)19(20(25-11)29-3)14-8-16(28-27-14)26-18-10-23-17(22-2)9-24-18/h6,8-10,12-13H,4-5,7,21H2,1,3H3,(H2,24,26,27,28)/t12-,13+/m0/s1
InChIKeyKLNJWVVARJTIKE-QWHCGFSZSA-N
XLogP3.13
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 172640049) is N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3c(O[C@@H]4CC[C@H](N)C4)cc(C)nc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is KLNJWVVARJTIKE-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-11-6-15(30-13-5-4-12(21)7-13)19(20(25-11)29-3)14-8-16(28-27-14)26-18-10-23-17(22-2)9-24-18/h6,8-10,12-13H,4-5,7,21H2,1,3H3,(H2,24,26,27,28)/t12-,13+/m0/s1.
What are the key properties of N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 406.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 172640049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).