(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

C31H41ClN8O4Si — CID 87292353

IUPAC(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C31H41ClN8O4Si/c1-17-14-34-22(18(2)25(17)43-6)16-40-27-24(26(32)37-30(33)38-27)20(28(40)41)13-23-35-15-21(36-23)29(42)39-11-9-19(10-12-39)44-45(7,8)31(3,4)5/h13-15,19H,9-12,16H2,1-8H3,(H,35,36)(H2,33,37,38)/b20-13-
InChIKeyZNVRTIJISHDMGD-MOSHPQCFSA-N
MW653.26 g/mol
LogP5.17
Rot. Bonds7

About (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 87292353) has the molecular formula C31H41ClN8O4Si and a molecular weight of 653.26 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID87292353
Molecular FormulaC31H41ClN8O4Si
Molecular Weight653.26 g/mol
Exact Mass652.27
IUPAC Name(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C31H41ClN8O4Si/c1-17-14-34-22(18(2)25(17)43-6)16-40-27-24(26(32)37-30(33)38-27)20(28(40)41)13-23-35-15-21(36-23)29(42)39-11-9-19(10-12-39)44-45(7,8)31(3,4)5/h13-15,19H,9-12,16H2,1-8H3,(H,35,36)(H2,33,37,38)/b20-13-
InChIKeyZNVRTIJISHDMGD-MOSHPQCFSA-N
XLogP5.17
TPSA152.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.26
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 87292353) is (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZNVRTIJISHDMGD-MOSHPQCFSA-N. The full InChI is InChI=1S/C31H41ClN8O4Si/c1-17-14-34-22(18(2)25(17)43-6)16-40-27-24(26(32)37-30(33)38-27)20(28(40)41)13-23-35-15-21(36-23)29(42)39-11-9-19(10-12-39)44-45(7,8)31(3,4)5/h13-15,19H,9-12,16H2,1-8H3,(H,35,36)(H2,33,37,38)/b20-13-.
What are the key properties of (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 653.26 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-[4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carbonyl]-1H-imidazol-2-yl]methylidene]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 87292353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).