[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone

About [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone

[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone (PubChem CID 159541879) has the molecular formula C26H41N3O4Si and a molecular weight of 487.72 g/mol. Its IUPAC name is [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name	[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
PubChem CID	159541879
Molecular Formula	C26H41N3O4Si
Molecular Weight	487.72 g/mol
Exact Mass	487.29
IUPAC Name	[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
SMILES	CC(C)[Si](OCc1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1)(C(C)C)C(C)C
InChI	InChI=1S/C26H41N3O4Si/c1-16(2)34(17(3)4,18(5)6)33-14-20-9-24(32-13-20)25(31)23-11-27-15-28-26(23)29-22-8-19(7)21(10-22)12-30/h9,11,13,15-19,21-22,30H,8,10,12,14H2,1-7H3,(H,27,28,29)/t19-,21+,22-/m0/s1
InChIKey	NHPWKDJHLAMCMD-NNWRFLSQSA-N
XLogP	5.81
TPSA	97.48 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone?

The IUPAC name of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone (CID 159541879) is [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone?

The canonical SMILES for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone is CC(C)[Si](OCc1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1)(C(C)C)C(C)C.

What is the InChIKey of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone?

The InChIKey is NHPWKDJHLAMCMD-NNWRFLSQSA-N. The full InChI is InChI=1S/C26H41N3O4Si/c1-16(2)34(17(3)4,18(5)6)33-14-20-9-24(32-13-20)25(31)23-11-27-15-28-26(23)29-22-8-19(7)21(10-22)12-30/h9,11,13,15-19,21-22,30H,8,10,12,14H2,1-7H3,(H,27,28,29)/t19-,21+,22-/m0/s1.

What are the key properties of [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone?

[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone has a molecular weight of 487.72 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone is sourced from PubChem (CID 159541879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).