N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide

C40H50N8O2Si — CID 142608815

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
SMILESCC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2C(=CCCC(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)c2ccc(N(C)C)cc21
InChIInChI=1S/C40H50N8O2Si/c1-25(2)51(26(3)4)34-20-29(47(5)6)16-18-32(34)31(33-19-17-30(48(7)8)21-35(33)51)10-9-11-36(49)42-22-27-12-14-28(15-13-27)23-50-39-37-38(44-24-43-37)45-40(41)46-39/h10,12-21,24-26H,9,11,22-23H2,1-8H3,(H,42,49)(H3,41,43,44,45,46)
InChIKeyPTXDAFGWAHFUCM-UHFFFAOYSA-N
MW702.98 g/mol
LogP5.87
Rot. Bonds12

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide (PubChem CID 142608815) has the molecular formula C40H50N8O2Si and a molecular weight of 702.98 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
PubChem CID142608815
Molecular FormulaC40H50N8O2Si
Molecular Weight702.98 g/mol
Exact Mass702.38
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
SMILESCC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2C(=CCCC(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)c2ccc(N(C)C)cc21
InChIInChI=1S/C40H50N8O2Si/c1-25(2)51(26(3)4)34-20-29(47(5)6)16-18-32(34)31(33-19-17-30(48(7)8)21-35(33)51)10-9-11-36(49)42-22-27-12-14-28(15-13-27)23-50-39-37-38(44-24-43-37)45-40(41)46-39/h10,12-21,24-26H,9,11,22-23H2,1-8H3,(H,42,49)(H3,41,43,44,45,46)
InChIKeyPTXDAFGWAHFUCM-UHFFFAOYSA-N
XLogP5.87
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide (CID 142608815) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide is CC(C)[Si]1(C(C)C)c2cc(N(C)C)ccc2C(=CCCC(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)c2ccc(N(C)C)cc21.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide?
The InChIKey is PTXDAFGWAHFUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O2Si/c1-25(2)51(26(3)4)34-20-29(47(5)6)16-18-32(34)31(33-19-17-30(48(7)8)21-35(33)51)10-9-11-36(49)42-22-27-12-14-28(15-13-27)23-50-39-37-38(44-24-43-37)45-40(41)46-39/h10,12-21,24-26H,9,11,22-23H2,1-8H3,(H,42,49)(H3,41,43,44,45,46).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide has a molecular weight of 702.98 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide is sourced from PubChem (CID 142608815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).