CID 163256906

C23H25BN4O7 — CID 163256906

IUPAC—
SMILES[B]c1cn([C@@H]2O[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C23H25BN4O7/c1-23(2)34-16-17(35-23)21(33-18(16)22(29)30)28-9-13(24)15-19(26-10-27-20(15)28)25-8-11-5-6-12(31-3)7-14(11)32-4/h5-7,9-10,16-18,21H,8H2,1-4H3,(H,29,30)(H,25,26,27)/t16-,17+,18-,21+/m0/s1
InChIKeyRRKITGPSWHGNQC-TWFHAPMSSA-N
MW480.29 g/mol
LogP1.36
Rot. Bonds7

About CID 163256906

CID 163256906 (PubChem CID 163256906) has the molecular formula C23H25BN4O7 and a molecular weight of 480.29 g/mol.

Molecular Properties

Compound NameCID 163256906
PubChem CID163256906
Molecular FormulaC23H25BN4O7
Molecular Weight480.29 g/mol
Exact Mass480.18
IUPAC Name—
SMILES[B]c1cn([C@@H]2O[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C23H25BN4O7/c1-23(2)34-16-17(35-23)21(33-18(16)22(29)30)28-9-13(24)15-19(26-10-27-20(15)28)25-8-11-5-6-12(31-3)7-14(11)32-4/h5-7,9-10,16-18,21H,8H2,1-4H3,(H,29,30)(H,25,26,27)/t16-,17+,18-,21+/m0/s1
InChIKeyRRKITGPSWHGNQC-TWFHAPMSSA-N
XLogP1.36
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
CID 163256871
4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid
CID 174211853
(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 170557663
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163256647
4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 174211399
(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 163256880
5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
CID 163256835
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
7-N-[2-[(3aR,4R,6aS)-4-[5-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]oxiran-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-methylquinoline-2,7-diamine
CID 163256679
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
CID 170557666
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431

Frequently Asked Questions

What is the IUPAC name of CID 163256906?
The IUPAC name of CID 163256906 (CID 163256906) is not available.
What is the SMILES notation for CID 163256906?
The canonical SMILES for CID 163256906 is [B]c1cn([C@@H]2O[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3OC)c12.
What is the InChIKey of CID 163256906?
The InChIKey is RRKITGPSWHGNQC-TWFHAPMSSA-N. The full InChI is InChI=1S/C23H25BN4O7/c1-23(2)34-16-17(35-23)21(33-18(16)22(29)30)28-9-13(24)15-19(26-10-27-20(15)28)25-8-11-5-6-12(31-3)7-14(11)32-4/h5-7,9-10,16-18,21H,8H2,1-4H3,(H,29,30)(H,25,26,27)/t16-,17+,18-,21+/m0/s1.
What are the key properties of CID 163256906?
CID 163256906 has a molecular weight of 480.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163256906 is sourced from PubChem (CID 163256906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).