N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C17H30BN5O2 — CID 71646822

IUPACN-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@H]1CCN(CCN)C1
InChIInChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)13-10-20-15(21-11-13)22(5)14-6-8-23(12-14)9-7-19/h10-11,14H,6-9,12,19H2,1-5H3/t14-/m0/s1
InChIKeyKSSRCJIMBXLXQH-AWEZNQCLSA-N
MW347.27 g/mol
LogP0.25
Rot. Bonds5

About N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 71646822) has the molecular formula C17H30BN5O2 and a molecular weight of 347.27 g/mol. Its IUPAC name is N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID71646822
Molecular FormulaC17H30BN5O2
Molecular Weight347.27 g/mol
Exact Mass347.25
IUPAC NameN-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@H]1CCN(CCN)C1
InChIInChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)13-10-20-15(21-11-13)22(5)14-6-8-23(12-14)9-7-19/h10-11,14H,6-9,12,19H2,1-5H3/t14-/m0/s1
InChIKeyKSSRCJIMBXLXQH-AWEZNQCLSA-N
XLogP0.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 71646822) is N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@H]1CCN(CCN)C1.
What is the InChIKey of N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is KSSRCJIMBXLXQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30BN5O2/c1-16(2)17(3,4)25-18(24-16)13-10-20-15(21-11-13)22(5)14-6-8-23(12-14)9-7-19/h10-11,14H,6-9,12,19H2,1-5H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 347.27 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 71646822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).