CID 170567939

C28H31B2N7O6 — CID 170567939

IUPAC—
SMILES[B]C([B])(O)N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C)C(O)(O)O
InChIInChI=1S/C28H31B2N7O6/c1-5-25(38)32-20-14-21(24(43-4)15-23(20)35(2)12-13-37(27(29,30)39)28(40,41)42)34-26-31-11-10-19(33-26)18-16-36(3)22-9-7-6-8-17(18)22/h5-11,14-16,39-42H,1,12-13H2,2-4H3,(H,32,38)(H,31,33,34)
InChIKeyZRNPNKCCQUEOJO-UHFFFAOYSA-N
MW583.22 g/mol
LogP0.78
Rot. Bonds12

About CID 170567939

CID 170567939 (PubChem CID 170567939) has the molecular formula C28H31B2N7O6 and a molecular weight of 583.22 g/mol.

Molecular Properties

Compound NameCID 170567939
PubChem CID170567939
Molecular FormulaC28H31B2N7O6
Molecular Weight583.22 g/mol
Exact Mass583.25
IUPAC Name—
SMILES[B]C([B])(O)N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C)C(O)(O)O
InChIInChI=1S/C28H31B2N7O6/c1-5-25(38)32-20-14-21(24(43-4)15-23(20)35(2)12-13-37(27(29,30)39)28(40,41)42)34-26-31-11-10-19(33-26)18-16-36(3)22-9-7-6-8-17(18)22/h5-11,14-16,39-42H,1,12-13H2,2-4H3,(H,32,38)(H,31,33,34)
InChIKeyZRNPNKCCQUEOJO-UHFFFAOYSA-N
XLogP0.78
TPSA168.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.22
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
CID 145016786
CID 145016786
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
N-[4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;5-methoxy-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;prop-2-enoyl chloride
CID 161172953
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
CID 162515198
N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 121280077
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143

Frequently Asked Questions

What is the IUPAC name of CID 170567939?
The IUPAC name of CID 170567939 (CID 170567939) is not available.
What is the SMILES notation for CID 170567939?
The canonical SMILES for CID 170567939 is [B]C([B])(O)N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C)C(O)(O)O.
What is the InChIKey of CID 170567939?
The InChIKey is ZRNPNKCCQUEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31B2N7O6/c1-5-25(38)32-20-14-21(24(43-4)15-23(20)35(2)12-13-37(27(29,30)39)28(40,41)42)34-26-31-11-10-19(33-26)18-16-36(3)22-9-7-6-8-17(18)22/h5-11,14-16,39-42H,1,12-13H2,2-4H3,(H,32,38)(H,31,33,34).
What are the key properties of CID 170567939?
CID 170567939 has a molecular weight of 583.22 g/mol, XLogP of 0.78, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170567939 is sourced from PubChem (CID 170567939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).