[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

C36H56BrN5O3Si2 — CID 129320033

IUPAC[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H56BrN5O3Si2/c1-24(2)47(25(3)4,26(5)6)45-33-19-30(18-28(33)22-44-46(10,11)36(7,8)9)40-35-31(20-38-23-39-35)34(43)32-15-16-42(41-32)21-27-13-12-14-29(37)17-27/h12-17,20,23-26,28,30,33H,18-19,21-22H2,1-11H3,(H,38,39,40)/t28-,30-,33+/m1/s1
InChIKeyYPNJVFYXQNUBDC-DBZLJLCCSA-N
MW742.95 g/mol
LogP9.49
Rot. Bonds14

About [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 129320033) has the molecular formula C36H56BrN5O3Si2 and a molecular weight of 742.95 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID129320033
Molecular FormulaC36H56BrN5O3Si2
Molecular Weight742.95 g/mol
Exact Mass741.31
IUPAC Name[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H56BrN5O3Si2/c1-24(2)47(25(3)4,26(5)6)45-33-19-30(18-28(33)22-44-46(10,11)36(7,8)9)40-35-31(20-38-23-39-35)34(43)32-15-16-42(41-32)21-27-13-12-14-29(37)17-27/h12-17,20,23-26,28,30,33H,18-19,21-22H2,1-11H3,(H,38,39,40)/t28-,30-,33+/m1/s1
InChIKeyYPNJVFYXQNUBDC-DBZLJLCCSA-N
XLogP9.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (CID 129320033) is [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is YPNJVFYXQNUBDC-DBZLJLCCSA-N. The full InChI is InChI=1S/C36H56BrN5O3Si2/c1-24(2)47(25(3)4,26(5)6)45-33-19-30(18-28(33)22-44-46(10,11)36(7,8)9)40-35-31(20-38-23-39-35)34(43)32-15-16-42(41-32)21-27-13-12-14-29(37)17-27/h12-17,20,23-26,28,30,33H,18-19,21-22H2,1-11H3,(H,38,39,40)/t28-,30-,33+/m1/s1.
What are the key properties of [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 742.95 g/mol, XLogP of 9.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 129320033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).