CID 174062809

C32H46BN5O — CID 174062809

IUPAC—
SMILES[B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)N[C@H]2CC[C@H](Nc3cc(C(CC)CC)nc4ccnn34)C2)cc1
InChIInChI=1S/C32H46BN5O/c1-7-22(8-2)27-20-29(38-28(37-27)17-18-34-38)35-25-15-16-26(19-25)36-30(39)32(6,10-4)24-13-11-23(12-14-24)31(5,9-3)21-33/h11-14,17-18,20,22,25-26,35H,7-10,15-16,19,21H2,1-6H3,(H,36,39)/t25-,26-,31?,32?/m0/s1
InChIKeyPIKOTXLRRNLMAH-HLNXFCLESA-N
MW527.57 g/mol
LogP6.70
Rot. Bonds12

About CID 174062809

CID 174062809 (PubChem CID 174062809) has the molecular formula C32H46BN5O and a molecular weight of 527.57 g/mol.

Molecular Properties

Compound NameCID 174062809
PubChem CID174062809
Molecular FormulaC32H46BN5O
Molecular Weight527.57 g/mol
Exact Mass527.38
IUPAC Name—
SMILES[B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)N[C@H]2CC[C@H](Nc3cc(C(CC)CC)nc4ccnn34)C2)cc1
InChIInChI=1S/C32H46BN5O/c1-7-22(8-2)27-20-29(38-28(37-27)17-18-34-38)35-25-15-16-26(19-25)36-30(39)32(6,10-4)24-13-11-23(12-14-24)31(5,9-3)21-33/h11-14,17-18,20,22,25-26,35H,7-10,15-16,19,21H2,1-6H3,(H,36,39)/t25-,26-,31?,32?/m0/s1
InChIKeyPIKOTXLRRNLMAH-HLNXFCLESA-N
XLogP6.70
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 156899098
CID 156899098
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 162370702
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163968846
tert-butyl N-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride
CID 172860017
trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 172840602
tert-butyl N-[(1S,3S)-3-[(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163835654
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(1R,3R)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]decanamide
CID 156899077
trans-(1S,3S)-3-N-[5-(1-cyclobutylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409638
2-[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207084

Frequently Asked Questions

What is the IUPAC name of CID 174062809?
The IUPAC name of CID 174062809 (CID 174062809) is not available.
What is the SMILES notation for CID 174062809?
The canonical SMILES for CID 174062809 is [B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)N[C@H]2CC[C@H](Nc3cc(C(CC)CC)nc4ccnn34)C2)cc1.
What is the InChIKey of CID 174062809?
The InChIKey is PIKOTXLRRNLMAH-HLNXFCLESA-N. The full InChI is InChI=1S/C32H46BN5O/c1-7-22(8-2)27-20-29(38-28(37-27)17-18-34-38)35-25-15-16-26(19-25)36-30(39)32(6,10-4)24-13-11-23(12-14-24)31(5,9-3)21-33/h11-14,17-18,20,22,25-26,35H,7-10,15-16,19,21H2,1-6H3,(H,36,39)/t25-,26-,31?,32?/m0/s1.
What are the key properties of CID 174062809?
CID 174062809 has a molecular weight of 527.57 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062809 is sourced from PubChem (CID 174062809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).