CID 177348943

C35H36B2N10O3 — CID 177348943

IUPAC—
SMILES[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C35H36B2N10O3/c1-3-27-32-24(15-38-47(32)22-16-46(17-22)35(36,37)28-9-4-6-21(18-48)39-28)23-7-5-8-25(31(23)45(27)2)41-26-14-29(42-33(49)19-10-11-19)43-44-30(26)34(50)40-20-12-13-20/h4-9,14-15,18-20,22,27H,3,10-13,16-17H2,1-2H3,(H,40,50)(H2,41,42,43,49)
InChIKeyLXUNFOIWGHFHRD-UHFFFAOYSA-N
MW666.36 g/mol
LogP3.44
Rot. Bonds11

About CID 177348943

CID 177348943 (PubChem CID 177348943) has the molecular formula C35H36B2N10O3 and a molecular weight of 666.36 g/mol.

Molecular Properties

Compound NameCID 177348943
PubChem CID177348943
Molecular FormulaC35H36B2N10O3
Molecular Weight666.36 g/mol
Exact Mass666.32
IUPAC Name—
SMILES[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C35H36B2N10O3/c1-3-27-32-24(15-38-47(32)22-16-46(17-22)35(36,37)28-9-4-6-21(18-48)39-28)23-7-5-8-25(31(23)45(27)2)41-26-14-29(42-33(49)19-10-11-19)43-44-30(26)34(50)40-20-12-13-20/h4-9,14-15,18-20,22,27H,3,10-13,16-17H2,1-2H3,(H,40,50)(H2,41,42,43,49)
InChIKeyLXUNFOIWGHFHRD-UHFFFAOYSA-N
XLogP3.44
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 177347911
CID 177347911
CID 177347574
CID 177347574
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4S)-3-[1-[6-(dimethylcarbamoyl)pyridine-2-carbonyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346960
CID 177348568
CID 177348568
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4R)-4-ethyl-3-[1-[[6-(3-fluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346723
4-[[(4R)-3-[1-[[6-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
CID 177346837
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[4-ethyl-5-methyl-3-[1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347117
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[3-[1-[[6-(dimethylcarbamoyl)-2-pyridinyl]methyl]piperidin-4-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346860
CID 177347652
CID 177347652
4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
CID 177347525
CID 177348835
CID 177348835
CID 177347020
CID 177347020

Frequently Asked Questions

What is the IUPAC name of CID 177348943?
The IUPAC name of CID 177348943 (CID 177348943) is not available.
What is the SMILES notation for CID 177348943?
The canonical SMILES for CID 177348943 is [B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC4CC4)cccc2-3)C1.
What is the InChIKey of CID 177348943?
The InChIKey is LXUNFOIWGHFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36B2N10O3/c1-3-27-32-24(15-38-47(32)22-16-46(17-22)35(36,37)28-9-4-6-21(18-48)39-28)23-7-5-8-25(31(23)45(27)2)41-26-14-29(42-33(49)19-10-11-19)43-44-30(26)34(50)40-20-12-13-20/h4-9,14-15,18-20,22,27H,3,10-13,16-17H2,1-2H3,(H,40,50)(H2,41,42,43,49).
What are the key properties of CID 177348943?
CID 177348943 has a molecular weight of 666.36 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348943 is sourced from PubChem (CID 177348943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).