[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium

C31H44FN8O2+ — CID 162382870

IUPAC[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
SMILESCc1ccc(N)c(C=[NH2+])c1N1CCc2nc(OCC3CCCN3C)nc(N3CCN(C(=O)C(C)F)CC34CC4)c2CC1
InChIInChI=1S/C31H43FN8O2/c1-20-6-7-25(34)24(17-33)27(20)38-13-8-23-26(9-14-38)35-30(42-18-22-5-4-12-37(22)3)36-28(23)40-16-15-39(29(41)21(2)32)19-31(40)10-11-31/h6-7,17,21-22,33H,4-5,8-16,18-19,34H2,1-3H3/p+1
InChIKeyNCCYVBZTKLQPAL-UHFFFAOYSA-O
MW579.75 g/mol
LogP1.16
Rot. Bonds7

About [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium

[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium (PubChem CID 162382870) has the molecular formula C31H44FN8O2+ and a molecular weight of 579.75 g/mol. Its IUPAC name is [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium.

Molecular Properties

Compound Name[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
PubChem CID162382870
Molecular FormulaC31H44FN8O2+
Molecular Weight579.75 g/mol
Exact Mass579.36
IUPAC Name[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
SMILESCc1ccc(N)c(C=[NH2+])c1N1CCc2nc(OCC3CCCN3C)nc(N3CCN(C(=O)C(C)F)CC34CC4)c2CC1
InChIInChI=1S/C31H43FN8O2/c1-20-6-7-25(34)24(17-33)27(20)38-13-8-23-26(9-14-38)35-30(42-18-22-5-4-12-37(22)3)36-28(23)40-16-15-39(29(41)21(2)32)19-31(40)10-11-31/h6-7,17,21-22,33H,4-5,8-16,18-19,34H2,1-3H3/p+1
InChIKeyNCCYVBZTKLQPAL-UHFFFAOYSA-O
XLogP1.16
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline
CID 167225234
[6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
CID 162382826
tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138610988
1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one
CID 162382829
2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326089
1-[4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134340379
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637778
1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673458
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389808
2-[(2S)-1-(2-chloropropanoyl)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 146609789
2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637981
2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146433012

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?
The IUPAC name of [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium (CID 162382870) is [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium.
What is the SMILES notation for [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?
The canonical SMILES for [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium is Cc1ccc(N)c(C=[NH2+])c1N1CCc2nc(OCC3CCCN3C)nc(N3CCN(C(=O)C(C)F)CC34CC4)c2CC1.
What is the InChIKey of [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?
The InChIKey is NCCYVBZTKLQPAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H43FN8O2/c1-20-6-7-25(34)24(17-33)27(20)38-13-8-23-26(9-14-38)35-30(42-18-22-5-4-12-37(22)3)36-28(23)40-16-15-39(29(41)21(2)32)19-31(40)10-11-31/h6-7,17,21-22,33H,4-5,8-16,18-19,34H2,1-3H3/p+1.
What are the key properties of [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?
[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium has a molecular weight of 579.75 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium is sourced from PubChem (CID 162382870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).