CID 176978006

C17H19BN6O7 — CID 176978006

IUPAC—
SMILESCC#N.[B]C1(O)C(Cn2cc(-c3ncnc4[nH]ccc34)cn2)C(O)(O)C(O)(O)C1(O)O
InChIInChI=1S/C15H16BN5O7.C2H3N/c16-12(22)9(13(23,24)15(27,28)14(12,25)26)5-21-4-7(3-20-21)10-8-1-2-17-11(8)19-6-18-10;1-2-3/h1-4,6,9,22-28H,5H2,(H,17,18,19);1H3
InChIKeyVVUGJAXTVYPGRC-UHFFFAOYSA-N
MW430.19 g/mol
LogP-3.12
Rot. Bonds3

About CID 176978006

CID 176978006 (PubChem CID 176978006) has the molecular formula C17H19BN6O7 and a molecular weight of 430.19 g/mol.

Molecular Properties

Compound NameCID 176978006
PubChem CID176978006
Molecular FormulaC17H19BN6O7
Molecular Weight430.19 g/mol
Exact Mass430.14
IUPAC Name—
SMILESCC#N.[B]C1(O)C(Cn2cc(-c3ncnc4[nH]ccc34)cn2)C(O)(O)C(O)(O)C1(O)O
InChIInChI=1S/C15H16BN5O7.C2H3N/c16-12(22)9(13(23,24)15(27,28)14(12,25)26)5-21-4-7(3-20-21)10-8-1-2-17-11(8)19-6-18-10;1-2-3/h1-4,6,9,22-28H,5H2,(H,17,18,19);1H3
InChIKeyVVUGJAXTVYPGRC-UHFFFAOYSA-N
XLogP-3.12
TPSA224.79 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.19
LogP ≤ 5-3.12
H-Bond Donors ≤ 58
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'}

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Related Compounds

(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 123489134
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57477614
CID 163642953
CID 163642953
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 129274997
molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 88578110

Frequently Asked Questions

What is the IUPAC name of CID 176978006?
The IUPAC name of CID 176978006 (CID 176978006) is not available.
What is the SMILES notation for CID 176978006?
The canonical SMILES for CID 176978006 is CC#N.[B]C1(O)C(Cn2cc(-c3ncnc4[nH]ccc34)cn2)C(O)(O)C(O)(O)C1(O)O.
What is the InChIKey of CID 176978006?
The InChIKey is VVUGJAXTVYPGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN5O7.C2H3N/c16-12(22)9(13(23,24)15(27,28)14(12,25)26)5-21-4-7(3-20-21)10-8-1-2-17-11(8)19-6-18-10;1-2-3/h1-4,6,9,22-28H,5H2,(H,17,18,19);1H3.
What are the key properties of CID 176978006?
CID 176978006 has a molecular weight of 430.19 g/mol, XLogP of -3.12, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176978006 is sourced from PubChem (CID 176978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).