tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate

C27H40FIN6O3 — CID 166673462

IUPACtert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
SMILESC=C(I)/C(=C/F)N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C27H40FIN6O3/c1-19(29)23(16-28)35-11-7-9-21-22(17-35)30-25(37-18-20-8-6-10-32(20)5)31-24(21)33-12-14-34(15-13-33)26(36)38-27(2,3)4/h16,20H,1,6-15,17-18H2,2-5H3/b23-16-/t20-/m0/s1
InChIKeyXVPFTDPDWSZROW-LORYXUCWSA-N
MW642.56 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate (PubChem CID 166673462) has the molecular formula C27H40FIN6O3 and a molecular weight of 642.56 g/mol. Its IUPAC name is tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
PubChem CID166673462
Molecular FormulaC27H40FIN6O3
Molecular Weight642.56 g/mol
Exact Mass642.22
IUPAC Nametert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
SMILESC=C(I)/C(=C/F)N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C27H40FIN6O3/c1-19(29)23(16-28)35-11-7-9-21-22(17-35)30-25(37-18-20-8-6-10-32(20)5)31-24(21)33-12-14-34(15-13-33)26(36)38-27(2,3)4/h16,20H,1,6-15,17-18H2,2-5H3/b23-16-/t20-/m0/s1
InChIKeyXVPFTDPDWSZROW-LORYXUCWSA-N
XLogP4.51
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate (CID 166673462) is tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate is C=C(I)/C(=C/F)N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?
The InChIKey is XVPFTDPDWSZROW-LORYXUCWSA-N. The full InChI is InChI=1S/C27H40FIN6O3/c1-19(29)23(16-28)35-11-7-9-21-22(17-35)30-25(37-18-20-8-6-10-32(20)5)31-24(21)33-12-14-34(15-13-33)26(36)38-27(2,3)4/h16,20H,1,6-15,17-18H2,2-5H3/b23-16-/t20-/m0/s1.
What are the key properties of tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate has a molecular weight of 642.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166673462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).