CID 178083677

C20H24B2N6O2 — CID 178083677

IUPAC—
SMILES[B][C@@H]1[C@H]([B])C2(CCC13CC3)NC(=O)/C(=C(C)/C=C(\C)Nc1cc(N)ncn1)N2C=O
InChIInChI=1S/C20H24B2N6O2/c1-11(7-12(2)26-14-8-13(23)24-9-25-14)15-18(30)27-20(28(15)10-29)6-5-19(3-4-19)16(21)17(20)22/h7-10,16-17H,3-6H2,1-2H3,(H,27,30)(H3,23,24,25,26)/b12-7+,15-11-/t16-,17+,20?/m1/s1
InChIKeyKGWZKXMIOOQRIL-IYZBLVMHSA-N
MW402.08 g/mol
LogP1.42
Rot. Bonds4

About CID 178083677

CID 178083677 (PubChem CID 178083677) has the molecular formula C20H24B2N6O2 and a molecular weight of 402.08 g/mol.

Molecular Properties

Compound NameCID 178083677
PubChem CID178083677
Molecular FormulaC20H24B2N6O2
Molecular Weight402.08 g/mol
Exact Mass402.21
IUPAC Name—
SMILES[B][C@@H]1[C@H]([B])C2(CCC13CC3)NC(=O)/C(=C(C)/C=C(\C)Nc1cc(N)ncn1)N2C=O
InChIInChI=1S/C20H24B2N6O2/c1-11(7-12(2)26-14-8-13(23)24-9-25-14)15-18(30)27-20(28(15)10-29)6-5-19(3-4-19)16(21)17(20)22/h7-10,16-17H,3-6H2,1-2H3,(H,27,30)(H3,23,24,25,26)/b12-7+,15-11-/t16-,17+,20?/m1/s1
InChIKeyKGWZKXMIOOQRIL-IYZBLVMHSA-N
XLogP1.42
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6-aminopyrimidin-4-yl)amino]spiro[5H-imidazo[5,1-e]pyrazole-6,1'-cyclohexane]-4-one
CID 169086803
[1-[[(6-aminopyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 113359835
CID 178083822
CID 178083822
bis(6-[(6-aminopyrimidin-4-yl)amino]-8-chloro-3,3-dimethyl-2H-imidazo[1,5-a]pyridine-1,5-dione);N-[6-[(8-chloro-3,3-dimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 157481702
4-N-(3,5-dimethylcyclohexyl)pyrimidine-4,6-diamine
CID 80842021
1-[[(6-aminopyrimidin-4-yl)amino]methyl]-4-methylcyclohexan-1-ol
CID 80842529
CID 166460731
CID 166460731
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 118598796
CID 167457399
CID 167457399
N-(2-amino-4-pyridinyl)-N'-[(1Z)-1-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)ethyl]-2-oxoethanimidamide
CID 139387615
(3R)-6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-3-[3-(1-methylcyclopropyl)propyl]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
CID 167457448
2-[(6-aminopyrimidin-4-yl)amino]spiro[5H-thieno[2,3-c]pyrrole-4,4'-piperidine]-6-one
CID 169086924

Frequently Asked Questions

What is the IUPAC name of CID 178083677?
The IUPAC name of CID 178083677 (CID 178083677) is not available.
What is the SMILES notation for CID 178083677?
The canonical SMILES for CID 178083677 is [B][C@@H]1[C@H]([B])C2(CCC13CC3)NC(=O)/C(=C(C)/C=C(\C)Nc1cc(N)ncn1)N2C=O.
What is the InChIKey of CID 178083677?
The InChIKey is KGWZKXMIOOQRIL-IYZBLVMHSA-N. The full InChI is InChI=1S/C20H24B2N6O2/c1-11(7-12(2)26-14-8-13(23)24-9-25-14)15-18(30)27-20(28(15)10-29)6-5-19(3-4-19)16(21)17(20)22/h7-10,16-17H,3-6H2,1-2H3,(H,27,30)(H3,23,24,25,26)/b12-7+,15-11-/t16-,17+,20?/m1/s1.
What are the key properties of CID 178083677?
CID 178083677 has a molecular weight of 402.08 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083677 is sourced from PubChem (CID 178083677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).