1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione

C23H26N8O3 — CID 176647574

IUPAC1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione
SMILES[H]/N=C/c1c(C#CC(=O)C(=O)N2CC3(CNC3)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C23H26N8O3/c1-15-10-34-7-6-31(15)20-8-16(17(9-24)21(28-20)27-19-4-5-26-29-19)2-3-18(32)22(33)30-13-23(14-30)11-25-12-23/h4-5,8-9,15,24-25H,6-7,10-14H2,1H3,(H2,26,27,28,29)/b24-9+/t15-/m1/s1
InChIKeyRKCTVOYEQGSAOV-ZKWOTWPISA-N
MW462.51 g/mol
LogP0.12
Rot. Bonds5

About 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione

1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione (PubChem CID 176647574) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione.

Molecular Properties

Compound Name1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione
PubChem CID176647574
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione
SMILES[H]/N=C/c1c(C#CC(=O)C(=O)N2CC3(CNC3)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C23H26N8O3/c1-15-10-34-7-6-31(15)20-8-16(17(9-24)21(28-20)27-19-4-5-26-29-19)2-3-18(32)22(33)30-13-23(14-30)11-25-12-23/h4-5,8-9,15,24-25H,6-7,10-14H2,1H3,(H2,26,27,28,29)/b24-9+/t15-/m1/s1
InChIKeyRKCTVOYEQGSAOV-ZKWOTWPISA-N
XLogP0.12
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-yn-1-one
CID 176647801
N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide
CID 176647811
4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
CID 176647796
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 176647377
4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one
CID 176647407
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
CID 176647554
3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide
CID 176647447
methane;3-methanimidoyl-6-(3-methylmorpholin-4-yl)-4-[(5S)-8-oxabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166149944

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione?
The IUPAC name of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione (CID 176647574) is 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione.
What is the SMILES notation for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione?
The canonical SMILES for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione is [H]/N=C/c1c(C#CC(=O)C(=O)N2CC3(CNC3)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione?
The InChIKey is RKCTVOYEQGSAOV-ZKWOTWPISA-N. The full InChI is InChI=1S/C23H26N8O3/c1-15-10-34-7-6-31(15)20-8-16(17(9-24)21(28-20)27-19-4-5-26-29-19)2-3-18(32)22(33)30-13-23(14-30)11-25-12-23/h4-5,8-9,15,24-25H,6-7,10-14H2,1H3,(H2,26,27,28,29)/b24-9+/t15-/m1/s1.
What are the key properties of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione?
1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione has a molecular weight of 462.51 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione is sourced from PubChem (CID 176647574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).