(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

C20H31BN4O5 — CID 99867385

IUPAC(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCC1(C)OB(c2cnc(N(C3CC3)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C20H31BN4O5/c1-19(2)20(3,4)30-21(29-19)13-9-22-18(23-10-13)25(14-5-6-14)15-7-8-24(11-15)17(28)16(27)12-26/h9-10,14-16,26-27H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyCJWQYNCJEYHNFH-CVEARBPZSA-N
MW418.30 g/mol
LogP-0.30
Rot. Bonds6

About (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 99867385) has the molecular formula C20H31BN4O5 and a molecular weight of 418.30 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID99867385
Molecular FormulaC20H31BN4O5
Molecular Weight418.30 g/mol
Exact Mass418.24
IUPAC Name(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCC1(C)OB(c2cnc(N(C3CC3)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C20H31BN4O5/c1-19(2)20(3,4)30-21(29-19)13-9-22-18(23-10-13)25(14-5-6-14)15-7-8-24(11-15)17(28)16(27)12-26/h9-10,14-16,26-27H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyCJWQYNCJEYHNFH-CVEARBPZSA-N
XLogP-0.30
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
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 (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (CID 99867385) is (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is CC1(C)OB(c2cnc(N(C3CC3)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C.
What is the InChIKey of (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is CJWQYNCJEYHNFH-CVEARBPZSA-N. The full InChI is InChI=1S/C20H31BN4O5/c1-19(2)20(3,4)30-21(29-19)13-9-22-18(23-10-13)25(14-5-6-14)15-7-8-24(11-15)17(28)16(27)12-26/h9-10,14-16,26-27H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 418.30 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 99867385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).