2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide

C33H42N10O2S — CID 178104840

IUPAC2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1c(NC(C)C2CCCN2C)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1N(C)CC(C)(C)O
InChIInChI=1S/C33H42N10O2S/c1-18(22-10-8-14-42(22)4)38-29-24(21(36)16-35)31(43(5)17-32(2,3)44)40-30(39-29)26-19-9-6-12-33(27(19)45-41-26)13-7-11-23-25(33)20(15-34)28(37)46-23/h18,22,36,44H,6-14,17,37H2,1-5H3,(H,38,39,40)/b36-21+
InChIKeyLTRKAEZDMQUISI-QLQYKETESA-N
MW642.83 g/mol
LogP4.60
Rot. Bonds8

About 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide

2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide (PubChem CID 178104840) has the molecular formula C33H42N10O2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide.

Molecular Properties

Compound Name2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide
PubChem CID178104840
Molecular FormulaC33H42N10O2S
Molecular Weight642.83 g/mol
Exact Mass642.32
IUPAC Name2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1c(NC(C)C2CCCN2C)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1N(C)CC(C)(C)O
InChIInChI=1S/C33H42N10O2S/c1-18(22-10-8-14-42(22)4)38-29-24(21(36)16-35)31(43(5)17-32(2,3)44)40-30(39-29)26-19-9-6-12-33(27(19)45-41-26)13-7-11-23-25(33)20(15-34)28(37)46-23/h18,22,36,44H,6-14,17,37H2,1-5H3,(H,38,39,40)/b36-21+
InChIKeyLTRKAEZDMQUISI-QLQYKETESA-N
XLogP4.60
TPSA188.00 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide with MolForge

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Related Compounds

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CID 168268198
US20240174690, Example II-156
CID 168850522
US20240174690, Example II-155
CID 168850558
US20240174690, Example II-158
CID 168850569
US20240174690, Example II-148
CID 168850595
US20240174690, Example II-18
CID 168850598
US20240174690, Example II-175
CID 168850649
US20240174690, Example II-149
CID 168850704
US20240174690, Example I-15
CID 168850708
US20240174690, Example II-176
CID 168850755
US20240174690, Example II-150
CID 168850789
US20240174690, Example II-157
CID 168850817

Frequently Asked Questions

What is the IUPAC name of 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide?
The IUPAC name of 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide (CID 178104840) is 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide.
What is the SMILES notation for 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide?
The canonical SMILES for 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide is [H]/N=C(\C#N)c1c(NC(C)C2CCCN2C)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1N(C)CC(C)(C)O.
What is the InChIKey of 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide?
The InChIKey is LTRKAEZDMQUISI-QLQYKETESA-N. The full InChI is InChI=1S/C33H42N10O2S/c1-18(22-10-8-14-42(22)4)38-29-24(21(36)16-35)31(43(5)17-32(2,3)44)40-30(39-29)26-19-9-6-12-33(27(19)45-41-26)13-7-11-23-25(33)20(15-34)28(37)46-23/h18,22,36,44H,6-14,17,37H2,1-5H3,(H,38,39,40)/b36-21+.
What are the key properties of 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide?
2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide has a molecular weight of 642.83 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboximidoyl cyanide is sourced from PubChem (CID 178104840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).