CID 70880907

C25H27BN7O — CID 70880907

IUPAC—
SMILES[B]=C1c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC(=O)N1c1ccccc1C
InChIInChI=1S/C25H27BN7O/c1-16-6-4-5-7-21(16)33-22(26)19-15-27-24(29-23(19)30-25(33)34)28-18-8-9-20(17(2)14-18)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13H2,1-3H3,(H2,27,28,29,30,34)
InChIKeyYDUQZWMGUNLSOP-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.29
Rot. Bonds4

About CID 70880907

CID 70880907 (PubChem CID 70880907) has the molecular formula C25H27BN7O and a molecular weight of 452.35 g/mol.

Molecular Properties

Compound NameCID 70880907
PubChem CID70880907
Molecular FormulaC25H27BN7O
Molecular Weight452.35 g/mol
Exact Mass452.24
IUPAC Name—
SMILES[B]=C1c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC(=O)N1c1ccccc1C
InChIInChI=1S/C25H27BN7O/c1-16-6-4-5-7-21(16)33-22(26)19-15-27-24(29-23(19)30-25(33)34)28-18-8-9-20(17(2)14-18)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13H2,1-3H3,(H2,27,28,29,30,34)
InChIKeyYDUQZWMGUNLSOP-UHFFFAOYSA-N
XLogP3.29
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Fanotaprim
CID 134812633
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 69
CID 5330255
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 16
CID 5330343

Frequently Asked Questions

What is the IUPAC name of CID 70880907?
The IUPAC name of CID 70880907 (CID 70880907) is not available.
What is the SMILES notation for CID 70880907?
The canonical SMILES for CID 70880907 is [B]=C1c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC(=O)N1c1ccccc1C.
What is the InChIKey of CID 70880907?
The InChIKey is YDUQZWMGUNLSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN7O/c1-16-6-4-5-7-21(16)33-22(26)19-15-27-24(29-23(19)30-25(33)34)28-18-8-9-20(17(2)14-18)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13H2,1-3H3,(H2,27,28,29,30,34).
What are the key properties of CID 70880907?
CID 70880907 has a molecular weight of 452.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70880907 is sourced from PubChem (CID 70880907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).