CID 143387560

C25H31IN7O2- — CID 143387560

IUPAC—
SMILESNCCCc1cncc(C2=C[I-]C=NC(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)=N2)c1
InChIInChI=1S/C25H31IN7O2/c27-6-2-4-19-11-21(15-28-14-19)23-13-26-18-29-25(31-23)30-22-5-1-3-20(12-22)16-32-7-9-33(10-8-32)17-24(34)35/h1,3,5,11-15,18H,2,4,6-10,16-17,27H2,(H,30,31)(H,34,35)/q-1
InChIKeyMNYCVIBXTCRUGU-UHFFFAOYSA-N
MW588.47 g/mol
LogP-0.93
Rot. Bonds9

About CID 143387560

CID 143387560 (PubChem CID 143387560) has the molecular formula C25H31IN7O2- and a molecular weight of 588.47 g/mol.

Molecular Properties

Compound NameCID 143387560
PubChem CID143387560
Molecular FormulaC25H31IN7O2-
Molecular Weight588.47 g/mol
Exact Mass588.16
IUPAC Name—
SMILESNCCCc1cncc(C2=C[I-]C=NC(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)=N2)c1
InChIInChI=1S/C25H31IN7O2/c27-6-2-4-19-11-21(15-28-14-19)23-13-26-18-29-25(31-23)30-22-5-1-3-20(12-22)16-32-7-9-33(10-8-32)17-24(34)35/h1,3,5,11-15,18H,2,4,6-10,16-17,27H2,(H,30,31)(H,34,35)/q-1
InChIKeyMNYCVIBXTCRUGU-UHFFFAOYSA-N
XLogP-0.93
TPSA119.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 118429405
2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid
CID 118429315
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid
CID 118429523
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid
CID 118428077
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane
CID 144936689
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502

Frequently Asked Questions

What is the IUPAC name of CID 143387560?
The IUPAC name of CID 143387560 (CID 143387560) is not available.
What is the SMILES notation for CID 143387560?
The canonical SMILES for CID 143387560 is NCCCc1cncc(C2=C[I-]C=NC(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)=N2)c1.
What is the InChIKey of CID 143387560?
The InChIKey is MNYCVIBXTCRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IN7O2/c27-6-2-4-19-11-21(15-28-14-19)23-13-26-18-29-25(31-23)30-22-5-1-3-20(12-22)16-32-7-9-33(10-8-32)17-24(34)35/h1,3,5,11-15,18H,2,4,6-10,16-17,27H2,(H,30,31)(H,34,35)/q-1.
What are the key properties of CID 143387560?
CID 143387560 has a molecular weight of 588.47 g/mol, XLogP of -0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143387560 is sourced from PubChem (CID 143387560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).