[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone

C29H41N5O3Si — CID 140753724

IUPAC[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C29H41N5O3Si/c1-19(2)38(20(3)4,21(5)6)37-27-15-23(14-22(27)17-35)32-29-25(16-30-18-31-29)28(36)26-12-13-34(33-26)24-10-8-7-9-11-24/h7-13,16,18-23,27,35H,14-15,17H2,1-6H3,(H,30,31,32)/t22-,23-,27+/m1/s1
InChIKeyLMSBIUFDZJEIFO-NOTUOJBMSA-N
MW535.77 g/mol
LogP5.64
Rot. Bonds11

About [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone

[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone (PubChem CID 140753724) has the molecular formula C29H41N5O3Si and a molecular weight of 535.77 g/mol. Its IUPAC name is [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone
PubChem CID140753724
Molecular FormulaC29H41N5O3Si
Molecular Weight535.77 g/mol
Exact Mass535.30
IUPAC Name[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C29H41N5O3Si/c1-19(2)38(20(3)4,21(5)6)37-27-15-23(14-22(27)17-35)32-29-25(16-30-18-31-29)28(36)26-12-13-34(33-26)24-10-8-7-9-11-24/h7-13,16,18-23,27,35H,14-15,17H2,1-6H3,(H,30,31,32)/t22-,23-,27+/m1/s1
InChIKeyLMSBIUFDZJEIFO-NOTUOJBMSA-N
XLogP5.64
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 140753782
[4-[(1R)-1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404508
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404460
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2-phenylethyl)thiophen-2-yl]methanone
CID 131745526
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404470
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
CID 154404434
[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
CID 174058111
5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde
CID 154404443
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
CID 159541879
[(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
CID 154404442
[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469214
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone?
The IUPAC name of [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone (CID 140753724) is [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1CO)(C(C)C)C(C)C.
What is the InChIKey of [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone?
The InChIKey is LMSBIUFDZJEIFO-NOTUOJBMSA-N. The full InChI is InChI=1S/C29H41N5O3Si/c1-19(2)38(20(3)4,21(5)6)37-27-15-23(14-22(27)17-35)32-29-25(16-30-18-31-29)28(36)26-12-13-34(33-26)24-10-8-7-9-11-24/h7-13,16,18-23,27,35H,14-15,17H2,1-6H3,(H,30,31,32)/t22-,23-,27+/m1/s1.
What are the key properties of [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone?
[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone has a molecular weight of 535.77 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 140753724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).