CID 177160298

C30H38BN10O6 — CID 177160298

IUPAC—
SMILESCC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(C3CCN(C(=O)OCC(=O)O)CC3)cn2)c2c(N)ncnc21.CCC(N)=O.[B]
InChIInChI=1S/C27H31N9O5.C3H7NO.B/c1-27(2,3)36-25-19(23(28)31-13-32-25)20(33-36)21-18(22(41-34-21)15-4-5-15)24-29-10-16(11-30-24)14-6-8-35(9-7-14)26(39)40-12-17(37)38;1-2-3(4)5;/h10-11,13-15H,4-9,12H2,1-3H3,(H,37,38)(H2,28,31,32);2H2,1H3,(H2,4,5);
InChIKeySBKQXXYXBBEFGP-UHFFFAOYSA-N
MW645.51 g/mol
LogP3.05
Rot. Bonds7

About CID 177160298

CID 177160298 (PubChem CID 177160298) has the molecular formula C30H38BN10O6 and a molecular weight of 645.51 g/mol.

Molecular Properties

Compound NameCID 177160298
PubChem CID177160298
Molecular FormulaC30H38BN10O6
Molecular Weight645.51 g/mol
Exact Mass645.31
IUPAC Name—
SMILESCC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(C3CCN(C(=O)OCC(=O)O)CC3)cn2)c2c(N)ncnc21.CCC(N)=O.[B]
InChIInChI=1S/C27H31N9O5.C3H7NO.B/c1-27(2,3)36-25-19(23(28)31-13-32-25)20(33-36)21-18(22(41-34-21)15-4-5-15)24-29-10-16(11-30-24)14-6-8-35(9-7-14)26(39)40-12-17(37)38;1-2-3(4)5;/h10-11,13-15H,4-9,12H2,1-3H3,(H,37,38)(H2,28,31,32);2H2,1H3,(H2,4,5);
InChIKeySBKQXXYXBBEFGP-UHFFFAOYSA-N
XLogP3.05
TPSA231.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
CID 177160341
(3R)-3-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]pyrrolidine-1-carboxylic acid
CID 177160365
ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160976
2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid
CID 177161013
1-tert-butyl-3-[5-cyclopropyl-4-(5-piperidin-4-yl-2-pyridinyl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160559
[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160826
[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160335
2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate
CID 177160577
3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 177160658
3-(5-cyclopropyl-4-pyrimidin-2-yl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331397
3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one
CID 177160587
1-(1-bicyclo[2.1.1]hexanyl)-3-[5-cyclopropyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160431

Frequently Asked Questions

What is the IUPAC name of CID 177160298?
The IUPAC name of CID 177160298 (CID 177160298) is not available.
What is the SMILES notation for CID 177160298?
The canonical SMILES for CID 177160298 is CC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(C3CCN(C(=O)OCC(=O)O)CC3)cn2)c2c(N)ncnc21.CCC(N)=O.[B].
What is the InChIKey of CID 177160298?
The InChIKey is SBKQXXYXBBEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O5.C3H7NO.B/c1-27(2,3)36-25-19(23(28)31-13-32-25)20(33-36)21-18(22(41-34-21)15-4-5-15)24-29-10-16(11-30-24)14-6-8-35(9-7-14)26(39)40-12-17(37)38;1-2-3(4)5;/h10-11,13-15H,4-9,12H2,1-3H3,(H,37,38)(H2,28,31,32);2H2,1H3,(H2,4,5);.
What are the key properties of CID 177160298?
CID 177160298 has a molecular weight of 645.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177160298 is sourced from PubChem (CID 177160298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).