N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane

C26H41BN6O2Si — CID 167623839

IUPACN-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane
SMILESCB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1.COCC[Si](C)(C)C
InChIInChI=1S/C20H25BN6O.C6H16OSi/c1-21(28)27(15-4-5-15)16-3-2-8-26(12-16)18-6-7-24-20-19(18)17(11-25-20)14-9-22-13-23-10-14;1-7-5-6-8(2,3)4/h6-7,9-11,13,15-16,28H,2-5,8,12H2,1H3,(H,24,25);5-6H2,1-4H3/t16-;/m0./s1
InChIKeyMURLMIRVKKXOIZ-NTISSMGPSA-N
MW508.55 g/mol
LogP4.53
Rot. Bonds8

About N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane

N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane (PubChem CID 167623839) has the molecular formula C26H41BN6O2Si and a molecular weight of 508.55 g/mol. Its IUPAC name is N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane.

Molecular Properties

Compound NameN-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane
PubChem CID167623839
Molecular FormulaC26H41BN6O2Si
Molecular Weight508.55 g/mol
Exact Mass508.32
IUPAC NameN-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane
SMILESCB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1.COCC[Si](C)(C)C
InChIInChI=1S/C20H25BN6O.C6H16OSi/c1-21(28)27(15-4-5-15)16-3-2-8-26(12-16)18-6-7-24-20-19(18)17(11-25-20)14-9-22-13-23-10-14;1-7-5-6-8(2,3)4/h6-7,9-11,13,15-16,28H,2-5,8,12H2,1H3,(H,24,25);5-6H2,1-4H3/t16-;/m0./s1
InChIKeyMURLMIRVKKXOIZ-NTISSMGPSA-N
XLogP4.53
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane?
The IUPAC name of N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane (CID 167623839) is N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane.
What is the SMILES notation for N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane?
The canonical SMILES for N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane is CB(O)N(C1CC1)[C@H]1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1.COCC[Si](C)(C)C.
What is the InChIKey of N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane?
The InChIKey is MURLMIRVKKXOIZ-NTISSMGPSA-N. The full InChI is InChI=1S/C20H25BN6O.C6H16OSi/c1-21(28)27(15-4-5-15)16-3-2-8-26(12-16)18-6-7-24-20-19(18)17(11-25-20)14-9-22-13-23-10-14;1-7-5-6-8(2,3)4/h6-7,9-11,13,15-16,28H,2-5,8,12H2,1H3,(H,24,25);5-6H2,1-4H3/t16-;/m0./s1.
What are the key properties of N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane?
N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane has a molecular weight of 508.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-methyl-N-[(3S)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]boronamidic acid;2-methoxyethyl(trimethyl)silane is sourced from PubChem (CID 167623839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).