CID 178106504

C27H33ClN6O4 — CID 178106504

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc(C=O)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C27H33ClN6O4/c1-16(19-8-6-12-33(19)2)34-25-20(18(15-35)31-34)23(28)29-24(30-25)21-17-7-5-10-26(22(17)38-32-21)9-3-4-11-27(26)36-13-14-37-27/h15-16,19H,3-14H2,1-2H3/t16-,19-,26-/m0/s1
InChIKeyWTDYQDYKFDFXET-VONMNZPZSA-N
MW541.05 g/mol
LogP4.49
Rot. Bonds4

About CID 178106504

CID 178106504 (PubChem CID 178106504) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol.

Molecular Properties

Compound NameCID 178106504
PubChem CID178106504
Molecular FormulaC27H33ClN6O4
Molecular Weight541.05 g/mol
Exact Mass540.23
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc(C=O)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C27H33ClN6O4/c1-16(19-8-6-12-33(19)2)34-25-20(18(15-35)31-34)23(28)29-24(30-25)21-17-7-5-10-26(22(17)38-32-21)9-3-4-11-27(26)36-13-14-37-27/h15-16,19H,3-14H2,1-2H3/t16-,19-,26-/m0/s1
InChIKeyWTDYQDYKFDFXET-VONMNZPZSA-N
XLogP4.49
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 178104665
CID 178104665
CID 178104776
CID 178104776
CID 178104882
CID 178104882
1-[3-[4-Chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
CID 178104883
CID 178104894
CID 178104894
1-[3-[4-Chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
CID 178104956
7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane
CID 178104960
CID 178104964
CID 178104964
CID 178105119
CID 178105119
1-[3-[4-Chloro-3-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
CID 178105163
CID 178105272
CID 178105272
CID 178105416
CID 178105416

Frequently Asked Questions

What is the IUPAC name of CID 178106504?
The IUPAC name of CID 178106504 (CID 178106504) is not available.
What is the SMILES notation for CID 178106504?
The canonical SMILES for CID 178106504 is C[C@@H]([C@@H]1CCCN1C)n1nc(C=O)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178106504?
The InChIKey is WTDYQDYKFDFXET-VONMNZPZSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-16(19-8-6-12-33(19)2)34-25-20(18(15-35)31-34)23(28)29-24(30-25)21-17-7-5-10-26(22(17)38-32-21)9-3-4-11-27(26)36-13-14-37-27/h15-16,19H,3-14H2,1-2H3/t16-,19-,26-/m0/s1.
What are the key properties of CID 178106504?
CID 178106504 has a molecular weight of 541.05 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106504 is sourced from PubChem (CID 178106504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).